3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C32H30ClFN4O2 — CID 66798226

About 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 66798226) has the molecular formula C32H30ClFN4O2 and a molecular weight of 557.07 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 66798226
• Molecular Formula: C32H30ClFN4O2
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: CN(C(=O)c1ccc2c(c1)C(NC(=O)c1cc(F)ccc1Cl)CC2)C1CCN(c2ccc3cnccc3c2)CC1
• InChI: InChI=1S/C32H30ClFN4O2/c1-37(25-11-14-38(15-12-25)26-7-4-23-19-35-13-10-21(23)16-26)32(40)22-3-2-20-5-9-30(27(20)17-22)36-31(39)28-18-24(34)6-8-29(28)33/h2-4,6-8,10,13,16-19,25,30H,5,9,11-12,14-15H2,1H3,(H,36,39)
• InChIKey: KAERZWGLGDNSSB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 66798226) is 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)c1cc(F)ccc1Cl)CC2)C1CCN(c2ccc3cnccc3c2)CC1.

What is the InChIKey of 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is KAERZWGLGDNSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O2/c1-37(25-11-14-38(15-12-25)26-7-4-23-19-35-13-10-21(23)16-26)32(40)22-3-2-20-5-9-30(27(20)17-22)36-31(39)28-18-24(34)6-8-29(28)33/h2-4,6-8,10,13,16-19,25,30H,5,9,11-12,14-15H2,1H3,(H,36,39).

What are the key properties of 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 557.07 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-5-fluorobenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 66798226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).