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

C33H28F2N6O5S — CID 59462455

About (1S)-1-[[3-benzylsulfinamoyl-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-benzylsulfinamoyl-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 59462455) has the molecular formula C33H28F2N6O5S and a molecular weight of 658.69 g/mol. Its IUPAC name is (1S)-1-[[3-benzylsulfinamoyl-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-benzylsulfinamoyl-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: 59462455
• Molecular Formula: C33H28F2N6O5S
• Molecular Weight: 658.69 g/mol
• Exact Mass: 658.18
• IUPAC Name: (1S)-1-[[3-benzylsulfinamoyl-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)NCc3ccccc3)cnn12
• InChI: InChI=1S/C33H28F2N6O5S/c1-18-21-10-12-26(23(21)9-8-22(18)33(44)45)40-32(43)28-14-27(31(42)36-15-20-7-11-24(34)25(35)13-20)39-30-29(17-37-41(28)30)47(46)38-16-19-5-3-2-4-6-19/h2-9,11,13-14,17,26,38H,10,12,15-16H2,1H3,(H,36,42)(H,40,43)(H,44,45)/t26-,47?/m0/s1
• InChIKey: OTNYBTGIHCIULS-POQAZEJGSA-N
• XLogP: 4.17
• TPSA: 154.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.69
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-benzylsulfinamoyl-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-benzylsulfinamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462455) is (1S)-1-[[3-benzylsulfinamoyl-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-benzylsulfinamoyl-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-benzylsulfinamoyl-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)NCc3ccccc3)cnn12.

What is the InChIKey of (1S)-1-[[3-benzylsulfinamoyl-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 OTNYBTGIHCIULS-POQAZEJGSA-N. The full InChI is InChI=1S/C33H28F2N6O5S/c1-18-21-10-12-26(23(21)9-8-22(18)33(44)45)40-32(43)28-14-27(31(42)36-15-20-7-11-24(34)25(35)13-20)39-30-29(17-37-41(28)30)47(46)38-16-19-5-3-2-4-6-19/h2-9,11,13-14,17,26,38H,10,12,15-16H2,1H3,(H,36,42)(H,40,43)(H,44,45)/t26-,47?/m0/s1.

What are the key properties of (1S)-1-[[3-benzylsulfinamoyl-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-benzylsulfinamoyl-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 658.69 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[3-benzylsulfinamoyl-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 59462455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).