(7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

C63H63ClFN11O6 — CID 158448175

About (7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

(7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 158448175) has the molecular formula C63H63ClFN11O6 and a molecular weight of 1124.72 g/mol. Its IUPAC name is (7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
• PubChem CID: 158448175
• Molecular Formula: C63H63ClFN11O6
• Molecular Weight: 1124.72 g/mol
• Exact Mass: 1123.46
• IUPAC Name: (7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
• SMILES: C=CC(=O)Nc1ccc(Cn2nc(C(=O)Nc3cccc(C)c3)c3c2[C@H](C)CN(C(=O)c2ccc[nH]2)C3)cc1C.Cc1cccc(NC(=O)c2nn(Cc3ccc(F)c(CC(=O)/C=C/CCl)c3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1
• InChI: InChI=1S/C32H31ClFN5O3.C31H32N6O3/c1-20-6-3-7-24(14-20)36-31(41)29-26-19-38(32(42)28-9-5-13-35-28)17-21(2)30(26)39(37-29)18-22-10-11-27(34)23(15-22)16-25(40)8-4-12-33;1-5-27(38)34-25-12-11-22(15-20(25)3)17-37-29-21(4)16-36(31(40)26-10-7-13-32-26)18-24(29)28(35-37)30(39)33-23-9-6-8-19(2)14-23/h3-11,13-15,21,35H,12,16-19H2,1-2H3,(H,36,41);5-15,21,32H,1,16-18H2,2-4H3,(H,33,39)(H,34,38)/b8-4+;/t2*21-/m11/s1
• InChIKey: HDQKSYGAADKFOV-PNWFVDRESA-N
• XLogP: 10.64
• TPSA: 212.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.72
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 158448175) is (7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

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

The canonical SMILES for (7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)Nc1ccc(Cn2nc(C(=O)Nc3cccc(C)c3)c3c2[C@H](C)CN(C(=O)c2ccc[nH]2)C3)cc1C.Cc1cccc(NC(=O)c2nn(Cc3ccc(F)c(CC(=O)/C=C/CCl)c3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1.

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

The InChIKey is HDQKSYGAADKFOV-PNWFVDRESA-N. The full InChI is InChI=1S/C32H31ClFN5O3.C31H32N6O3/c1-20-6-3-7-24(14-20)36-31(41)29-26-19-38(32(42)28-9-5-13-35-28)17-21(2)30(26)39(37-29)18-22-10-11-27(34)23(15-22)16-25(40)8-4-12-33;1-5-27(38)34-25-12-11-22(15-20(25)3)17-37-29-21(4)16-36(31(40)26-10-7-13-32-26)18-24(29)28(35-37)30(39)33-23-9-6-8-19(2)14-23/h3-11,13-15,21,35H,12,16-19H2,1-2H3,(H,36,41);5-15,21,32H,1,16-18H2,2-4H3,(H,33,39)(H,34,38)/b8-4+;/t2*21-/m11/s1.

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

(7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 1124.72 g/mol, XLogP of 10.64, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-1-[[3-[(E)-5-chloro-2-oxopent-3-enyl]-4-fluorophenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 158448175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).