(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C38H31ClF3N7O6 — CID 59462998

About (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59462998) has the molecular formula C38H31ClF3N7O6 and a molecular weight of 774.16 g/mol. Its IUPAC name is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59462998
• Molecular Formula: C38H31ClF3N7O6
• Molecular Weight: 774.16 g/mol
• Exact Mass: 773.20
• IUPAC Name: (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2c3ccccc3CCN2C(=O)C(F)(F)F)nc2c(C(=O)Nc3ccccc3Cl)cnn12
• InChI: InChI=1S/C38H31ClF3N7O6/c1-19-21-12-13-27(24(21)11-10-22(19)36(53)54)46-35(52)30-16-29(45-32-25(17-44-49(30)32)33(50)47-28-9-5-4-8-26(28)39)34(51)43-18-31-23-7-3-2-6-20(23)14-15-48(31)37(55)38(40,41)42/h2-11,16-17,27,31H,12-15,18H2,1H3,(H,43,51)(H,46,52)(H,47,50)(H,53,54)/t27-,31?/m0/s1
• InChIKey: UXYFZECRESZNGD-LMUZMDBKSA-N
• XLogP: 5.48
• TPSA: 175.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.16
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462998) is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2c3ccccc3CCN2C(=O)C(F)(F)F)nc2c(C(=O)Nc3ccccc3Cl)cnn12.

What is the InChIKey of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is UXYFZECRESZNGD-LMUZMDBKSA-N. The full InChI is InChI=1S/C38H31ClF3N7O6/c1-19-21-12-13-27(24(21)11-10-22(19)36(53)54)46-35(52)30-16-29(45-32-25(17-44-49(30)32)33(50)47-28-9-5-4-8-26(28)39)34(51)43-18-31-23-7-3-2-6-20(23)14-15-48(31)37(55)38(40,41)42/h2-11,16-17,27,31H,12-15,18H2,1H3,(H,43,51)(H,46,52)(H,47,50)(H,53,54)/t27-,31?/m0/s1.

What are the key properties of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 774.16 g/mol, XLogP of 5.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59462998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).