N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide

C31H28FN5O3 — CID 174028412

About N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide (PubChem CID 174028412) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide
• PubChem CID: 174028412
• Molecular Formula: C31H28FN5O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide
• SMILES: CCN1C(=O)[C@](O)(NC(=O)c2ccc3c(ccn3C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C31H28FN5O3/c1-4-36-29-26(19(2)34-37(29)24-8-6-5-7-9-24)27(20-10-13-23(32)14-11-20)31(40,30(36)39)33-28(38)22-12-15-25-21(18-22)16-17-35(25)3/h5-18,27,40H,4H2,1-3H3,(H,33,38)/t27-,31-/m0/s1
• InChIKey: JUFSBNRRBPXREL-DHIFEGFHSA-N
• XLogP: 4.43
• TPSA: 92.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide?

The IUPAC name of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide (CID 174028412) is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide.

What is the SMILES notation for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide?

The canonical SMILES for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide is CCN1C(=O)[C@](O)(NC(=O)c2ccc3c(ccn3C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21.

What is the InChIKey of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide?

The InChIKey is JUFSBNRRBPXREL-DHIFEGFHSA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-4-36-29-26(19(2)34-37(29)24-8-6-5-7-9-24)27(20-10-13-23(32)14-11-20)31(40,30(36)39)33-28(38)22-12-15-25-21(18-22)16-17-35(25)3/h5-18,27,40H,4H2,1-3H3,(H,33,38)/t27-,31-/m0/s1.

What are the key properties of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide?

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-hydroxy-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[5,4-b]pyridin-5-yl]-1-methylindole-5-carboxamide is sourced from PubChem (CID 174028412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).