(1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

C28H23FN6O6 — CID 12001251

About (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

(1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12001251) has the molecular formula C28H23FN6O6 and a molecular weight of 558.53 g/mol. Its IUPAC name is (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 12001251
• Molecular Formula: C28H23FN6O6
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.17
• IUPAC Name: (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: O=C1CCc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C28H23FN6O6/c29-18-12-31-35-21(27(39)34-24-17-5-3-15(28(40)41)8-16(17)9-22(24)36)10-20(33-25(18)35)26(38)30-11-13-1-2-14-4-6-23(37)32-19(14)7-13/h1-3,5,7-8,10,12,22,24,36H,4,6,9,11H2,(H,30,38)(H,32,37)(H,34,39)(H,40,41)/t22-,24+/m0/s1
• InChIKey: POSXOLSKWXDYQS-LADGPHEKSA-N
• XLogP: 1.77
• TPSA: 175.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12001251) is (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is O=C1CCc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4ncc(F)c4n3)cc2N1.

What is the InChIKey of (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is POSXOLSKWXDYQS-LADGPHEKSA-N. The full InChI is InChI=1S/C28H23FN6O6/c29-18-12-31-35-21(27(39)34-24-17-5-3-15(28(40)41)8-16(17)9-22(24)36)10-20(33-25(18)35)26(38)30-11-13-1-2-14-4-6-23(37)32-19(14)7-13/h1-3,5,7-8,10,12,22,24,36H,4,6,9,11H2,(H,30,38)(H,32,37)(H,34,39)(H,40,41)/t22-,24+/m0/s1.

What are the key properties of (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?

(1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 558.53 g/mol, XLogP of 1.77, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12001251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).