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

C33H26ClF2N5O6S — CID 157161256

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

(1S)-1-[[3-[(2-chlorophenyl)methylsulfonyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 157161256) has the molecular formula C33H26ClF2N5O6S and a molecular weight of 694.12 g/mol. Its IUPAC name is (1S)-1-[[3-[(2-chlorophenyl)methylsulfonyl]-5-[(3,4-difluorophenyl)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)methylsulfonyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 157161256
• Molecular Formula: C33H26ClF2N5O6S
• Molecular Weight: 694.12 g/mol
• Exact Mass: 693.13
• IUPAC Name: (1S)-1-[[3-[(2-chlorophenyl)methylsulfonyl]-5-[(3,4-difluorophenyl)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)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)Cc3ccccc3Cl)cnn12
• InChI: InChI=1S/C33H26ClF2N5O6S/c1-17-20-9-11-26(22(20)8-7-21(17)33(44)45)40-32(43)28-13-27(31(42)37-14-18-6-10-24(35)25(36)12-18)39-30-29(15-38-41(28)30)48(46,47)16-19-4-2-3-5-23(19)34/h2-8,10,12-13,15,26H,9,11,14,16H2,1H3,(H,37,42)(H,40,43)(H,44,45)/t26-/m0/s1
• InChIKey: AMKBXIRZIWIUJS-SANMLTNESA-N
• XLogP: 4.99
• TPSA: 159.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.12
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[(2-chlorophenyl)methylsulfonyl]-5-[(3,4-difluorophenyl)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)methylsulfonyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 157161256) is (1S)-1-[[3-[(2-chlorophenyl)methylsulfonyl]-5-[(3,4-difluorophenyl)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)methylsulfonyl]-5-[(3,4-difluorophenyl)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)methylsulfonyl]-5-[(3,4-difluorophenyl)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)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)Cc3ccccc3Cl)cnn12.

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

The InChIKey is AMKBXIRZIWIUJS-SANMLTNESA-N. The full InChI is InChI=1S/C33H26ClF2N5O6S/c1-17-20-9-11-26(22(20)8-7-21(17)33(44)45)40-32(43)28-13-27(31(42)37-14-18-6-10-24(35)25(36)12-18)39-30-29(15-38-41(28)30)48(46,47)16-19-4-2-3-5-23(19)34/h2-8,10,12-13,15,26H,9,11,14,16H2,1H3,(H,37,42)(H,40,43)(H,44,45)/t26-/m0/s1.

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

(1S)-1-[[3-[(2-chlorophenyl)methylsulfonyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 694.12 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[3-[(2-chlorophenyl)methylsulfonyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 157161256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).