(1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C131H115F13N28O16 — CID 160698139

IUPAC(1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(C(N)=O)nc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(N)cc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nccc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2cc(C(F)(F)F)nn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2nccn12
InChIInChI=1S/C27H22F5N5O3.C26H23F2N7O4.C26H24F2N6O3.2C26H23F2N5O3/c1-13-16-5-7-21(18(16)4-3-17(13)26(39)40)33-12-15-9-22(35-24-10-23(27(30,31)32)36-37(15)24)25(38)34-11-14-2-6-19(28)20(29)8-14;1-12-15-5-7-20(17(15)4-3-16(12)25(38)39)30-11-14-9-21(35-26(32-14)33-23(34-35)22(29)36)24(37)31-10-13-2-6-18(27)19(28)8-13;1-13-16-5-7-21(18(16)4-3-17(13)26(36)37)30-12-15-9-22(34-24(32-15)10-23(29)33-34)25(35)31-11-14-2-6-19(27)20(28)8-14;1-14-17-5-7-22(19(17)4-3-18(14)25(35)36)30-13-16-11-23(32-26-29-8-9-33(16)26)24(34)31-12-15-2-6-20(27)21(28)10-15;1-14-17-5-7-22(19(17)4-3-18(14)26(35)36)29-13-16-11-23(33-24(32-16)8-9-31-33)25(34)30-12-15-2-6-20(27)21(28)10-15/h2-4,6,8-10,21,33H,5,7,11-12H2,1H3,(H,34,38)(H,39,40);2-4,6,8-9,20,30H,5,7,10-11H2,1H3,(H2,29,36)(H,31,37)(H,38,39);2-4,6,8-10,21,30H,5,7,11-12H2,1H3,(H2,29,33)(H,31,35)(H,36,37);2-4,6,8-11,22,30H,5,7,12-13H2,1H3,(H,31,34)(H,35,36);2-4,6,8-11,22,29H,5,7,12-13H2,1H3,(H,30,34)(H,35,36)/t21-;20-;21-;2*22-/m00000/s1
InChIKeyRQGKOUJOTOIYOL-SXNRXLPRSA-N
MW2584.51 g/mol
LogP17.70
Rot. Bonds36

About (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 160698139) has the molecular formula C131H115F13N28O16 and a molecular weight of 2584.51 g/mol. Its IUPAC name is (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID160698139
Molecular FormulaC131H115F13N28O16
Molecular Weight2584.51 g/mol
Exact Mass2582.88
IUPAC Name(1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(C(N)=O)nc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(N)cc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nccc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2cc(C(F)(F)F)nn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2nccn12
InChIInChI=1S/C27H22F5N5O3.C26H23F2N7O4.C26H24F2N6O3.2C26H23F2N5O3/c1-13-16-5-7-21(18(16)4-3-17(13)26(39)40)33-12-15-9-22(35-24-10-23(27(30,31)32)36-37(15)24)25(38)34-11-14-2-6-19(28)20(29)8-14;1-12-15-5-7-20(17(15)4-3-16(12)25(38)39)30-11-14-9-21(35-26(32-14)33-23(34-35)22(29)36)24(37)31-10-13-2-6-18(27)19(28)8-13;1-13-16-5-7-21(18(16)4-3-17(13)26(36)37)30-12-15-9-22(34-24(32-15)10-23(29)33-34)25(35)31-11-14-2-6-19(27)20(28)8-14;1-14-17-5-7-22(19(17)4-3-18(14)25(35)36)30-13-16-11-23(32-26-29-8-9-33(16)26)24(34)31-12-15-2-6-20(27)21(28)10-15;1-14-17-5-7-22(19(17)4-3-18(14)26(35)36)29-13-16-11-23(33-24(32-16)8-9-31-33)25(34)30-12-15-2-6-20(27)21(28)10-15/h2-4,6,8-10,21,33H,5,7,11-12H2,1H3,(H,34,38)(H,39,40);2-4,6,8-9,20,30H,5,7,10-11H2,1H3,(H2,29,36)(H,31,37)(H,38,39);2-4,6,8-10,21,30H,5,7,11-12H2,1H3,(H2,29,33)(H,31,35)(H,36,37);2-4,6,8-11,22,30H,5,7,12-13H2,1H3,(H,31,34)(H,35,36);2-4,6,8-11,22,29H,5,7,12-13H2,1H3,(H,30,34)(H,35,36)/t21-;20-;21-;2*22-/m00000/s1
InChIKeyRQGKOUJOTOIYOL-SXNRXLPRSA-N
XLogP17.70
TPSA625.10 Ų
H-Bond Donors17
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002584.51
LogP ≤ 517.70
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1033

Analyze (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000716
(1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461104
(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461508
(1S)-1-[[5-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461559
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461647
(1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)pyridin-3-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462778
(1S)-1-[[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 68051531
(1S)-1-[[5-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 68051532
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90758816
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90773520
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91095611
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91467421

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 160698139) is (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(C(N)=O)nc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(N)cc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nccc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2cc(C(F)(F)F)nn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2nccn12.
What is the InChIKey of (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is RQGKOUJOTOIYOL-SXNRXLPRSA-N. The full InChI is InChI=1S/C27H22F5N5O3.C26H23F2N7O4.C26H24F2N6O3.2C26H23F2N5O3/c1-13-16-5-7-21(18(16)4-3-17(13)26(39)40)33-12-15-9-22(35-24-10-23(27(30,31)32)36-37(15)24)25(38)34-11-14-2-6-19(28)20(29)8-14;1-12-15-5-7-20(17(15)4-3-16(12)25(38)39)30-11-14-9-21(35-26(32-14)33-23(34-35)22(29)36)24(37)31-10-13-2-6-18(27)19(28)8-13;1-13-16-5-7-21(18(16)4-3-17(13)26(36)37)30-12-15-9-22(34-24(32-15)10-23(29)33-34)25(35)31-11-14-2-6-19(27)20(28)8-14;1-14-17-5-7-22(19(17)4-3-18(14)25(35)36)30-13-16-11-23(32-26-29-8-9-33(16)26)24(34)31-12-15-2-6-20(27)21(28)10-15;1-14-17-5-7-22(19(17)4-3-18(14)26(35)36)29-13-16-11-23(33-24(32-16)8-9-31-33)25(34)30-12-15-2-6-20(27)21(28)10-15/h2-4,6,8-10,21,33H,5,7,11-12H2,1H3,(H,34,38)(H,39,40);2-4,6,8-9,20,30H,5,7,10-11H2,1H3,(H2,29,36)(H,31,37)(H,38,39);2-4,6,8-10,21,30H,5,7,11-12H2,1H3,(H2,29,33)(H,31,35)(H,36,37);2-4,6,8-11,22,30H,5,7,12-13H2,1H3,(H,31,34)(H,35,36);2-4,6,8-11,22,29H,5,7,12-13H2,1H3,(H,30,34)(H,35,36)/t21-;20-;21-;2*22-/m00000/s1.
What are the key properties of (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 2584.51 g/mol, XLogP of 17.70, 36 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[2-amino-7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 160698139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).