[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone

C136H142F19N31O17 — CID 158387187

IUPAC[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone
SMILESCc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4CCOC[C@H]4O)c32)c1F.Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4CC[C@@H](O)[C@H]4O)c32)c1F.Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4COCC[C@H]4O)c32)c1F.Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4C[C@@H](F)C[C@H]4O)c32)c1F.Cc1ccc(C(F)(F)F)c(CN(C)C(=O)C2=NCc3ncnc(N[C@@H]4COC[C@@H](O)[C@H]4O)c32)c1.Cc1ncc(F)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@@H]3C[C@@H](F)C[C@H]3O)c21
InChIInChI=1S/C23H23F4N5O2.3C23H24F3N5O3.C22H23F3N6O2.C22H24F3N5O4/c1-10-2-11(24)3-14(20(10)27)17-5-13(26)8-32(17)23(34)21-19-16(7-28-21)29-9-30-22(19)31-15-4-12(25)6-18(15)33;1-11-4-12(24)5-14(20(11)26)17-6-13(25)8-31(17)23(33)21-19-15(7-27-21)28-10-29-22(19)30-16-9-34-3-2-18(16)32;1-11-4-12(24)5-14(20(11)26)17-6-13(25)8-31(17)23(33)21-19-16(7-27-21)28-10-29-22(19)30-15-2-3-34-9-18(15)32;1-10-4-11(24)5-13(19(10)26)16-6-12(25)8-31(16)23(34)20-18-15(7-27-20)28-9-29-22(18)30-14-2-3-17(32)21(14)33;1-10-14(2-12(24)6-26-10)17-4-13(25)8-31(17)22(33)20-19-16(7-27-20)28-9-29-21(19)30-15-3-11(23)5-18(15)32;1-11-3-4-13(22(23,24)25)12(5-11)7-30(2)21(33)18-17-14(6-26-18)27-10-28-20(17)29-15-8-34-9-16(31)19(15)32/h2-3,9,12-13,15,17-18,33H,4-8H2,1H3,(H,29,30,31);4-5,10,13,16-18,32H,2-3,6-9H2,1H3,(H,28,29,30);4-5,10,13,15,17-18,32H,2-3,6-9H2,1H3,(H,28,29,30);4-5,9,12,14,16-17,21,32-33H,2-3,6-8H2,1H3,(H,28,29,30);2,6,9,11,13,15,17-18,32H,3-5,7-8H2,1H3,(H,28,29,30);3-5,10,15-16,19,31-32H,6-9H2,1-2H3,(H,27,28,29)/t12-,13+,15-,17-,18-;13-,16+,17+,18+;13-,15+,17+,18+;12-,14+,16+,17+,21-;11-,13+,15-,17-,18-;15-,16-,19+/m100011/s1
InChIKeyGWMVEDTYASAZRF-JZTFEUBHSA-N
MW2843.79 g/mol
LogP12.91
Rot. Bonds25

About [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone

[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone (PubChem CID 158387187) has the molecular formula C136H142F19N31O17 and a molecular weight of 2843.79 g/mol. Its IUPAC name is [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone
PubChem CID158387187
Molecular FormulaC136H142F19N31O17
Molecular Weight2843.79 g/mol
Exact Mass2842.09
IUPAC Name[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone
SMILESCc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4CCOC[C@H]4O)c32)c1F.Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4CC[C@@H](O)[C@H]4O)c32)c1F.Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4COCC[C@H]4O)c32)c1F.Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4C[C@@H](F)C[C@H]4O)c32)c1F.Cc1ccc(C(F)(F)F)c(CN(C)C(=O)C2=NCc3ncnc(N[C@@H]4COC[C@@H](O)[C@H]4O)c32)c1.Cc1ncc(F)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@@H]3C[C@@H](F)C[C@H]3O)c21
InChIInChI=1S/C23H23F4N5O2.3C23H24F3N5O3.C22H23F3N6O2.C22H24F3N5O4/c1-10-2-11(24)3-14(20(10)27)17-5-13(26)8-32(17)23(34)21-19-16(7-28-21)29-9-30-22(19)31-15-4-12(25)6-18(15)33;1-11-4-12(24)5-14(20(11)26)17-6-13(25)8-31(17)23(33)21-19-15(7-27-21)28-10-29-22(19)30-16-9-34-3-2-18(16)32;1-11-4-12(24)5-14(20(11)26)17-6-13(25)8-31(17)23(33)21-19-16(7-27-21)28-10-29-22(19)30-15-2-3-34-9-18(15)32;1-10-4-11(24)5-13(19(10)26)16-6-12(25)8-31(16)23(34)20-18-15(7-27-20)28-9-29-22(18)30-14-2-3-17(32)21(14)33;1-10-14(2-12(24)6-26-10)17-4-13(25)8-31(17)22(33)20-19-16(7-27-20)28-9-29-21(19)30-15-3-11(23)5-18(15)32;1-11-3-4-13(22(23,24)25)12(5-11)7-30(2)21(33)18-17-14(6-26-18)27-10-28-20(17)29-15-8-34-9-16(31)19(15)32/h2-3,9,12-13,15,17-18,33H,4-8H2,1H3,(H,29,30,31);4-5,10,13,16-18,32H,2-3,6-9H2,1H3,(H,28,29,30);4-5,10,13,15,17-18,32H,2-3,6-9H2,1H3,(H,28,29,30);4-5,9,12,14,16-17,21,32-33H,2-3,6-8H2,1H3,(H,28,29,30);2,6,9,11,13,15,17-18,32H,3-5,7-8H2,1H3,(H,28,29,30);3-5,10,15-16,19,31-32H,6-9H2,1-2H3,(H,27,28,29)/t12-,13+,15-,17-,18-;13-,16+,17+,18+;13-,15+,17+,18+;12-,14+,16+,17+,21-;11-,13+,15-,17-,18-;15-,16-,19+/m100011/s1
InChIKeyGWMVEDTYASAZRF-JZTFEUBHSA-N
XLogP12.91
TPSA625.30 Ų
H-Bond Donors14
H-Bond Acceptors42
Rotatable Bonds25
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002843.79
LogP ≤ 512.91
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1042

Analyze [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone?
The IUPAC name of [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone (CID 158387187) is [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone is Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4CCOC[C@H]4O)c32)c1F.Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4CC[C@@H](O)[C@H]4O)c32)c1F.Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4COCC[C@H]4O)c32)c1F.Cc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)C2=NCc3ncnc(N[C@@H]4C[C@@H](F)C[C@H]4O)c32)c1F.Cc1ccc(C(F)(F)F)c(CN(C)C(=O)C2=NCc3ncnc(N[C@@H]4COC[C@@H](O)[C@H]4O)c32)c1.Cc1ncc(F)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@@H]3C[C@@H](F)C[C@H]3O)c21.
What is the InChIKey of [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone?
The InChIKey is GWMVEDTYASAZRF-JZTFEUBHSA-N. The full InChI is InChI=1S/C23H23F4N5O2.3C23H24F3N5O3.C22H23F3N6O2.C22H24F3N5O4/c1-10-2-11(24)3-14(20(10)27)17-5-13(26)8-32(17)23(34)21-19-16(7-28-21)29-9-30-22(19)31-15-4-12(25)6-18(15)33;1-11-4-12(24)5-14(20(11)26)17-6-13(25)8-31(17)23(33)21-19-15(7-27-21)28-10-29-22(19)30-16-9-34-3-2-18(16)32;1-11-4-12(24)5-14(20(11)26)17-6-13(25)8-31(17)23(33)21-19-16(7-27-21)28-10-29-22(19)30-15-2-3-34-9-18(15)32;1-10-4-11(24)5-13(19(10)26)16-6-12(25)8-31(16)23(34)20-18-15(7-27-20)28-9-29-22(18)30-14-2-3-17(32)21(14)33;1-10-14(2-12(24)6-26-10)17-4-13(25)8-31(17)22(33)20-19-16(7-27-20)28-9-29-21(19)30-15-3-11(23)5-18(15)32;1-11-3-4-13(22(23,24)25)12(5-11)7-30(2)21(33)18-17-14(6-26-18)27-10-28-20(17)29-15-8-34-9-16(31)19(15)32/h2-3,9,12-13,15,17-18,33H,4-8H2,1H3,(H,29,30,31);4-5,10,13,16-18,32H,2-3,6-9H2,1H3,(H,28,29,30);4-5,10,13,15,17-18,32H,2-3,6-9H2,1H3,(H,28,29,30);4-5,9,12,14,16-17,21,32-33H,2-3,6-8H2,1H3,(H,28,29,30);2,6,9,11,13,15,17-18,32H,3-5,7-8H2,1H3,(H,28,29,30);3-5,10,15-16,19,31-32H,6-9H2,1-2H3,(H,27,28,29)/t12-,13+,15-,17-,18-;13-,16+,17+,18+;13-,15+,17+,18+;12-,14+,16+,17+,21-;11-,13+,15-,17-,18-;15-,16-,19+/m100011/s1.
What are the key properties of [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone?
[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone has a molecular weight of 2843.79 g/mol, XLogP of 12.91, 25 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluoro-3-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-N-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 158387187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).