1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

C31H29ClFN5O2 — CID 157308509

About 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 157308509) has the molecular formula C31H29ClFN5O2 and a molecular weight of 558.06 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• PubChem CID: 157308509
• Molecular Formula: C31H29ClFN5O2
• Molecular Weight: 558.06 g/mol
• Exact Mass: 557.20
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• SMILES: O=C1CC=C(NC(=O)c2cnn(Cc3ccc(Cl)cc3)c2)C=C1c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
• InChI: InChI=1S/C31H29ClFN5O2/c32-24-4-1-20(2-5-24)18-38-19-23(16-34-38)31(40)35-26-6-8-30(39)27(15-26)29-14-22-13-21(3-7-28(22)36-29)17-37-11-9-25(33)10-12-37/h1-7,13-16,19,25,36H,8-12,17-18H2,(H,35,40)
• InChIKey: BCTOICLBCNVQCZ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.06
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 157308509) is 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is O=C1CC=C(NC(=O)c2cnn(Cc3ccc(Cl)cc3)c2)C=C1c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The InChIKey is BCTOICLBCNVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O2/c32-24-4-1-20(2-5-24)18-38-19-23(16-34-38)31(40)35-26-6-8-30(39)27(15-26)29-14-22-13-21(3-7-28(22)36-29)17-37-11-9-25(33)10-12-37/h1-7,13-16,19,25,36H,8-12,17-18H2,(H,35,40).

What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 558.06 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 157308509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).