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

C25H18ClF2N5O5 — CID 24872803

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

(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 24872803) has the molecular formula C25H18ClF2N5O5 and a molecular weight of 541.90 g/mol. Its IUPAC name is (1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 24872803
• Molecular Formula: C25H18ClF2N5O5
• Molecular Weight: 541.90 g/mol
• Exact Mass: 541.10
• IUPAC Name: (1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-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)n2ncc(F)c2n1
• InChI: InChI=1S/C25H18ClF2N5O5/c26-15-5-11(1-4-16(15)27)9-29-24(36)19-8-18(31-22-17(28)10-30-33(19)22)23(35)32-21-14-3-2-12(25(37)38)6-13(14)7-20(21)34/h1-6,8,10,20-21,34H,7,9H2,(H,29,36)(H,32,35)(H,37,38)/t20-,21-/m1/s1
• InChIKey: LWDZBEPDJZOVID-NHCUHLMSSA-N
• XLogP: 2.68
• TPSA: 145.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.90
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (CID 24872803) is (1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.

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

The canonical SMILES for (1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-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)n2ncc(F)c2n1.

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

The InChIKey is LWDZBEPDJZOVID-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H18ClF2N5O5/c26-15-5-11(1-4-16(15)27)9-29-24(36)19-8-18(31-22-17(28)10-30-33(19)22)23(35)32-21-14-3-2-12(25(37)38)6-13(14)7-20(21)34/h1-6,8,10,20-21,34H,7,9H2,(H,29,36)(H,32,35)(H,37,38)/t20-,21-/m1/s1.

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

(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 541.90 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 24872803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).