(1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C24H18ClFN6O4 — CID 90883597

About (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 90883597) has the molecular formula C24H18ClFN6O4 and a molecular weight of 508.90 g/mol. Its IUPAC name is (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 90883597
• Molecular Formula: C24H18ClFN6O4
• Molecular Weight: 508.90 g/mol
• Exact Mass: 508.11
• IUPAC Name: (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cn1nc(NC(=O)c2ccc(F)c(Cl)c2)c2ncnc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)c21
• InChI: InChI=1S/C24H18ClFN6O4/c1-32-20-18(21(31-32)30-22(33)12-3-6-16(26)15(25)9-12)27-10-28-19(20)23(34)29-17-7-4-11-8-13(24(35)36)2-5-14(11)17/h2-3,5-6,8-10,17H,4,7H2,1H3,(H,29,34)(H,35,36)(H,30,31,33)/t17-/m0/s1
• InChIKey: SQDVPFXUAAGHLM-KRWDZBQOSA-N
• XLogP: 3.52
• TPSA: 139.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.90
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 90883597) is (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cn1nc(NC(=O)c2ccc(F)c(Cl)c2)c2ncnc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)c21.

What is the InChIKey of (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is SQDVPFXUAAGHLM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H18ClFN6O4/c1-32-20-18(21(31-32)30-22(33)12-3-6-16(26)15(25)9-12)27-10-28-19(20)23(34)29-17-7-4-11-8-13(24(35)36)2-5-14(11)17/h2-3,5-6,8-10,17H,4,7H2,1H3,(H,29,34)(H,35,36)(H,30,31,33)/t17-/m0/s1.

What are the key properties of (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 508.90 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 90883597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).