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

C33H32ClFN4O2 — CID 66799022

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

3-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 66799022) has the molecular formula C33H32ClFN4O2 and a molecular weight of 571.10 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 66799022
• Molecular Formula: C33H32ClFN4O2
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.22
• IUPAC Name: 3-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: Cc1ccc(F)c(C(=O)NC2CCc3ccc(C(=O)N(C)C4CCN(c5ccc6cnccc6c5)CC4)cc32)c1Cl
• InChI: InChI=1S/C33H32ClFN4O2/c1-20-3-9-28(35)30(31(20)34)32(40)37-29-10-7-21-4-5-23(18-27(21)29)33(41)38(2)25-12-15-39(16-13-25)26-8-6-24-19-36-14-11-22(24)17-26/h3-6,8-9,11,14,17-19,25,29H,7,10,12-13,15-16H2,1-2H3,(H,37,40)
• InChIKey: SSKBHOBUFBGUAS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 66799022) is 3-[(2-chloro-6-fluoro-3-methylbenzoyl)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-6-fluoro-3-methylbenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for 3-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is Cc1ccc(F)c(C(=O)NC2CCc3ccc(C(=O)N(C)C4CCN(c5ccc6cnccc6c5)CC4)cc32)c1Cl.

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

The InChIKey is SSKBHOBUFBGUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN4O2/c1-20-3-9-28(35)30(31(20)34)32(40)37-29-10-7-21-4-5-23(18-27(21)29)33(41)38(2)25-12-15-39(16-13-25)26-8-6-24-19-36-14-11-22(24)17-26/h3-6,8-9,11,14,17-19,25,29H,7,10,12-13,15-16H2,1-2H3,(H,37,40).

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

3-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 571.10 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 66799022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).