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

C27H21FN6O6 — CID 59461409

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

(1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461409) has the molecular formula C27H21FN6O6 and a molecular weight of 544.50 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-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-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59461409
• Molecular Formula: C27H21FN6O6
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.15
• IUPAC Name: (1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-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)NCc2ccc3oc(=O)[nH]c3c2)nc2c(F)cnn12
• InChI: InChI=1S/C27H21FN6O6/c1-12-14-5-6-18(16(14)4-3-15(12)26(37)38)32-25(36)21-9-20(31-23-17(28)11-30-34(21)23)24(35)29-10-13-2-7-22-19(8-13)33-27(39)40-22/h2-4,7-9,11,18H,5-6,10H2,1H3,(H,29,35)(H,32,36)(H,33,39)(H,37,38)/t18-/m0/s1
• InChIKey: SVJPTFSPRAMIIY-SFHVURJKSA-N
• XLogP: 2.66
• TPSA: 171.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-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-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461409) is (1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-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-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-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-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-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)NCc2ccc3oc(=O)[nH]c3c2)nc2c(F)cnn12.

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

The InChIKey is SVJPTFSPRAMIIY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H21FN6O6/c1-12-14-5-6-18(16(14)4-3-15(12)26(37)38)32-25(36)21-9-20(31-23-17(28)11-30-34(21)23)24(35)29-10-13-2-7-22-19(8-13)33-27(39)40-22/h2-4,7-9,11,18H,5-6,10H2,1H3,(H,29,35)(H,32,36)(H,33,39)(H,37,38)/t18-/m0/s1.

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

(1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-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 544.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-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 59461409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).