1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

C112H113F4N23O12S — CID 157124558

About 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 157124558) has the molecular formula C112H113F4N23O12S and a molecular weight of 2081.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
• PubChem CID: 157124558
• Molecular Formula: C112H113F4N23O12S
• Molecular Weight: 2081.34 g/mol
• Exact Mass: 2079.86
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
• SMILES: C=CC(=O)Cc1csc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)c1.C=CC(=O)N1CC[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)C1.C=CC(=O)N1CC[C@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)C1.C=CC(=O)Nc1cccc(CNC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)c1
• InChI: InChI=1S/C30H29FN6O3.C28H26FN5O3S.2C27H29FN6O3/c1-3-26(38)34-23-7-4-6-21(14-23)15-33-29(39)27-24-18-36(30(40)25-8-5-13-32-25)16-19(2)28(24)37(35-27)17-20-9-11-22(31)12-10-20;1-3-21(35)11-19-12-24(38-16-19)31-27(36)25-22-15-33(28(37)23-5-4-10-30-23)13-17(2)26(22)34(32-25)14-18-6-8-20(29)9-7-18;2*1-3-23(35)32-12-10-20(15-32)30-26(36)24-21-16-33(27(37)22-5-4-11-29-22)13-17(2)25(21)34(31-24)14-18-6-8-19(28)9-7-18/h3-14,19,32H,1,15-18H2,2H3,(H,33,39)(H,34,38);3-10,12,16-17,30H,1,11,13-15H2,2H3,(H,31,36);2*3-9,11,17,20,29H,1,10,12-16H2,2H3,(H,30,36)/t;;2*17?,20-/m..10/s1
• InChIKey: AIJBBSRZUOEBCP-NNFLMJJZSA-N
• XLogP: 14.33
• TPSA: 418.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.34
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 157124558) is 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)Cc1csc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)c1.C=CC(=O)N1CC[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)C1.C=CC(=O)N1CC[C@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)C1.C=CC(=O)Nc1cccc(CNC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)c1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

The InChIKey is AIJBBSRZUOEBCP-NNFLMJJZSA-N. The full InChI is InChI=1S/C30H29FN6O3.C28H26FN5O3S.2C27H29FN6O3/c1-3-26(38)34-23-7-4-6-21(14-23)15-33-29(39)27-24-18-36(30(40)25-8-5-13-32-25)16-19(2)28(24)37(35-27)17-20-9-11-22(31)12-10-20;1-3-21(35)11-19-12-24(38-16-19)31-27(36)25-22-15-33(28(37)23-5-4-10-30-23)13-17(2)26(22)34(32-25)14-18-6-8-20(29)9-7-18;2*1-3-23(35)32-12-10-20(15-32)30-26(36)24-21-16-33(27(37)22-5-4-11-29-22)13-17(2)25(21)34(31-24)14-18-6-8-19(28)9-7-18/h3-14,19,32H,1,15-18H2,2H3,(H,33,39)(H,34,38);3-10,12,16-17,30H,1,11,13-15H2,2H3,(H,31,36);2*3-9,11,17,20,29H,1,10,12-16H2,2H3,(H,30,36)/t;;2*17?,20-/m..10/s1.

What are the key properties of 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 2081.34 g/mol, XLogP of 14.33, 28 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(2-oxobut-3-enyl)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[[3-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 157124558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).