N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C34H35FN4O3 — CID 58117422

About N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 58117422) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• PubChem CID: 58117422
• Molecular Formula: C34H35FN4O3
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.27
• IUPAC Name: N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(C4=Cc5cc(OCCN6CCCC(F)C6)ccc5C4)=C3)cn2)cc1
• InChI: InChI=1S/C34H35FN4O3/c1-23-4-6-24(7-5-23)20-39-21-28(19-36-39)34(41)37-30-9-11-33(40)32(18-30)27-15-25-8-10-31(17-26(25)16-27)42-14-13-38-12-2-3-29(35)22-38/h4-10,16-19,21,29H,2-3,11-15,20,22H2,1H3,(H,37,41)
• InChIKey: JYZZKIZMNHJYBD-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 58117422) is N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(C4=Cc5cc(OCCN6CCCC(F)C6)ccc5C4)=C3)cn2)cc1.

What is the InChIKey of N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The InChIKey is JYZZKIZMNHJYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3/c1-23-4-6-24(7-5-23)20-39-21-28(19-36-39)34(41)37-30-9-11-33(40)32(18-30)27-15-25-8-10-31(17-26(25)16-27)42-14-13-38-12-2-3-29(35)22-38/h4-10,16-19,21,29H,2-3,11-15,20,22H2,1H3,(H,37,41).

What are the key properties of N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58117422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).