(1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

C25H19ClFN5O5 — CID 24873281

About (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

(1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 24873281) has the molecular formula C25H19ClFN5O5 and a molecular weight of 523.91 g/mol. Its IUPAC name is (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 24873281
• Molecular Formula: C25H19ClFN5O5
• Molecular Weight: 523.91 g/mol
• Exact Mass: 523.11
• IUPAC Name: (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12
• InChI: InChI=1S/C25H19ClFN5O5/c26-16-7-12(1-4-17(16)27)11-28-23(34)18-10-19(32-21(30-18)5-6-29-32)24(35)31-22-15-3-2-13(25(36)37)8-14(15)9-20(22)33/h1-8,10,20,22,33H,9,11H2,(H,28,34)(H,31,35)(H,36,37)/t20-,22-/m1/s1
• InChIKey: DOGZDGWVYXTDNC-IFMALSPDSA-N
• XLogP: 2.54
• TPSA: 145.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.91
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (CID 24873281) is (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)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,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12.

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

The InChIKey is DOGZDGWVYXTDNC-IFMALSPDSA-N. The full InChI is InChI=1S/C25H19ClFN5O5/c26-16-7-12(1-4-17(16)27)11-28-23(34)18-10-19(32-21(30-18)5-6-29-32)24(35)31-22-15-3-2-13(25(36)37)8-14(15)9-20(22)33/h1-8,10,20,22,33H,9,11H2,(H,28,34)(H,31,35)(H,36,37)/t20-,22-/m1/s1.

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

(1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 523.91 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 24873281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).