7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C166H137F8N35O28 — CID 158054680

IUPAC7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)C(C)O3)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C/C(N)=N/C#N)c2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(F)c2)nc2c(F)cnn12.[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)N[C@@H]3c4ccc(C(C)=O)cc4C[C@@H]3O)n3ncc(F)c3n2)ccn1
InChIInChI=1S/C30H26FN5O6.C29H25FN8O4.C29H24FN5O6.2C26H21F2N5O4.C26H20FN7O4/c1-14(37)17-4-5-20-18(8-17)9-25(39)27(20)35-30(41)23-11-22(34-28-21(31)13-33-36(23)28)29(40)32-12-16-3-6-26-19(7-16)10-24(38)15(2)42-26;1-15(39)18-5-6-20-19(9-18)10-24(40)26(20)37-29(42)23-11-22(36-27-21(30)13-35-38(23)27)28(41)33-12-17-4-2-3-16(7-17)8-25(32)34-14-31;1-14(36)16-3-4-20-17(7-16)9-24(38)26(20)34-29(40)23-10-22(33-27-21(30)12-32-35(23)27)28(39)31-11-15-2-5-25-18(6-15)8-19(37)13-41-25;1-13(34)15-4-7-18-16(8-15)9-22(35)23(18)32-26(37)21-10-20(31-24-19(28)12-30-33(21)24)25(36)29-11-14-2-5-17(27)6-3-14;1-13(34)15-5-6-18-16(8-15)9-22(35)23(18)32-26(37)21-10-20(31-24-19(28)12-30-33(21)24)25(36)29-11-14-3-2-4-17(27)7-14;1-13(35)15-3-4-17-16(8-15)9-21(36)23(17)33-26(38)20-10-19(32-24-18(27)12-31-34(20)24)25(37)30-11-14-5-6-29-22(7-14)28-2/h3-8,11,13,15,25,27,39H,9-10,12H2,1-2H3,(H,32,40)(H,35,41);2-7,9,11,13,24,26,40H,8,10,12H2,1H3,(H2,32,34)(H,33,41)(H,37,42);2-7,10,12,24,26,38H,8-9,11,13H2,1H3,(H,31,39)(H,34,40);2*2-8,10,12,22-23,35H,9,11H2,1H3,(H,29,36)(H,32,37);3-8,10,12,21,23,36H,9,11H2,1H3,(H,30,37)(H,33,38)/t15?,25-,27-;2*24-,26-;2*22-,23+;21-,23+/m111000/s1
InChIKeyFJWYIUFTYVBAKV-OUHRRYQMSA-N
MW3222.12 g/mol
LogP13.34
Rot. Bonds38

About 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 158054680) has the molecular formula C166H137F8N35O28 and a molecular weight of 3222.12 g/mol. Its IUPAC name is 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID158054680
Molecular FormulaC166H137F8N35O28
Molecular Weight3222.12 g/mol
Exact Mass3220.02
IUPAC Name7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)C(C)O3)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C/C(N)=N/C#N)c2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(F)c2)nc2c(F)cnn12.[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)N[C@@H]3c4ccc(C(C)=O)cc4C[C@@H]3O)n3ncc(F)c3n2)ccn1
InChIInChI=1S/C30H26FN5O6.C29H25FN8O4.C29H24FN5O6.2C26H21F2N5O4.C26H20FN7O4/c1-14(37)17-4-5-20-18(8-17)9-25(39)27(20)35-30(41)23-11-22(34-28-21(31)13-33-36(23)28)29(40)32-12-16-3-6-26-19(7-16)10-24(38)15(2)42-26;1-15(39)18-5-6-20-19(9-18)10-24(40)26(20)37-29(42)23-11-22(36-27-21(30)13-35-38(23)27)28(41)33-12-17-4-2-3-16(7-17)8-25(32)34-14-31;1-14(36)16-3-4-20-17(7-16)9-24(38)26(20)34-29(40)23-10-22(33-27-21(30)12-32-35(23)27)28(39)31-11-15-2-5-25-18(6-15)8-19(37)13-41-25;1-13(34)15-4-7-18-16(8-15)9-22(35)23(18)32-26(37)21-10-20(31-24-19(28)12-30-33(21)24)25(36)29-11-14-2-5-17(27)6-3-14;1-13(34)15-5-6-18-16(8-15)9-22(35)23(18)32-26(37)21-10-20(31-24-19(28)12-30-33(21)24)25(36)29-11-14-3-2-4-17(27)7-14;1-13(35)15-3-4-17-16(8-15)9-21(36)23(17)33-26(38)20-10-19(32-24-18(27)12-31-34(20)24)25(37)30-11-14-5-6-29-22(7-14)28-2/h3-8,11,13,15,25,27,39H,9-10,12H2,1-2H3,(H,32,40)(H,35,41);2-7,9,11,13,24,26,40H,8,10,12H2,1H3,(H2,32,34)(H,33,41)(H,37,42);2-7,10,12,24,26,38H,8-9,11,13H2,1H3,(H,31,39)(H,34,40);2*2-8,10,12,22-23,35H,9,11H2,1H3,(H,29,36)(H,32,37);3-8,10,12,21,23,36H,9,11H2,1H3,(H,30,37)(H,33,38)/t15?,25-,27-;2*24-,26-;2*22-,23+;21-,23+/m111000/s1
InChIKeyFJWYIUFTYVBAKV-OUHRRYQMSA-N
XLogP13.34
TPSA886.16 Ų
H-Bond Donors19
H-Bond Acceptors49
Rotatable Bonds38
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003222.12
LogP ≤ 513.34
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 158054680) is 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)C(C)O3)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C/C(N)=N/C#N)c2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(F)c2)nc2c(F)cnn12.[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)N[C@@H]3c4ccc(C(C)=O)cc4C[C@@H]3O)n3ncc(F)c3n2)ccn1.
What is the InChIKey of 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is FJWYIUFTYVBAKV-OUHRRYQMSA-N. The full InChI is InChI=1S/C30H26FN5O6.C29H25FN8O4.C29H24FN5O6.2C26H21F2N5O4.C26H20FN7O4/c1-14(37)17-4-5-20-18(8-17)9-25(39)27(20)35-30(41)23-11-22(34-28-21(31)13-33-36(23)28)29(40)32-12-16-3-6-26-19(7-16)10-24(38)15(2)42-26;1-15(39)18-5-6-20-19(9-18)10-24(40)26(20)37-29(42)23-11-22(36-27-21(30)13-35-38(23)27)28(41)33-12-17-4-2-3-16(7-17)8-25(32)34-14-31;1-14(36)16-3-4-20-17(7-16)9-24(38)26(20)34-29(40)23-10-22(33-27-21(30)12-32-35(23)27)28(39)31-11-15-2-5-25-18(6-15)8-19(37)13-41-25;1-13(34)15-4-7-18-16(8-15)9-22(35)23(18)32-26(37)21-10-20(31-24-19(28)12-30-33(21)24)25(36)29-11-14-2-5-17(27)6-3-14;1-13(34)15-5-6-18-16(8-15)9-22(35)23(18)32-26(37)21-10-20(31-24-19(28)12-30-33(21)24)25(36)29-11-14-3-2-4-17(27)7-14;1-13(35)15-3-4-17-16(8-15)9-21(36)23(17)33-26(38)20-10-19(32-24-18(27)12-31-34(20)24)25(37)30-11-14-5-6-29-22(7-14)28-2/h3-8,11,13,15,25,27,39H,9-10,12H2,1-2H3,(H,32,40)(H,35,41);2-7,9,11,13,24,26,40H,8,10,12H2,1H3,(H2,32,34)(H,33,41)(H,37,42);2-7,10,12,24,26,38H,8-9,11,13H2,1H3,(H,31,39)(H,34,40);2*2-8,10,12,22-23,35H,9,11H2,1H3,(H,29,36)(H,32,37);3-8,10,12,21,23,36H,9,11H2,1H3,(H,30,37)(H,33,38)/t15?,25-,27-;2*24-,26-;2*22-,23+;21-,23+/m111000/s1.
What are the key properties of 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 3222.12 g/mol, XLogP of 13.34, 38 rotatable bonds, 19 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(2-amino-2-cyanoiminoethyl)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-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-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 158054680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).