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

C32H31ClFN5O2 — CID 66798734

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

3-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 66798734) has the molecular formula C32H31ClFN5O2 and a molecular weight of 572.08 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 66798734
• Molecular Formula: C32H31ClFN5O2
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.22
• IUPAC Name: 3-[(3-chloro-4-fluorophenyl)carbamoylamino]-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)Nc1ccc(F)c(Cl)c1)CC2)C1CCN(c2ccc3cnccc3c2)CC1
• InChI: InChI=1S/C32H31ClFN5O2/c1-38(25-11-14-39(15-12-25)26-7-4-23-19-35-13-10-21(23)16-26)31(40)22-3-2-20-5-9-30(27(20)17-22)37-32(41)36-24-6-8-29(34)28(33)18-24/h2-4,6-8,10,13,16-19,25,30H,5,9,11-12,14-15H2,1H3,(H2,36,37,41)
• InChIKey: IAYBOIJJAQMWBV-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 66798734) is 3-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

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

The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)carbamoylamino]-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)Nc1ccc(F)c(Cl)c1)CC2)C1CCN(c2ccc3cnccc3c2)CC1.

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

The InChIKey is IAYBOIJJAQMWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O2/c1-38(25-11-14-39(15-12-25)26-7-4-23-19-35-13-10-21(23)16-26)31(40)22-3-2-20-5-9-30(27(20)17-22)37-32(41)36-24-6-8-29(34)28(33)18-24/h2-4,6-8,10,13,16-19,25,30H,5,9,11-12,14-15H2,1H3,(H2,36,37,41).

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

3-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 572.08 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 66798734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).