4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

C24H18ClF2N5O4 — CID 12002051

About 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 12002051) has the molecular formula C24H18ClF2N5O4 and a molecular weight of 513.89 g/mol. Its IUPAC name is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
• PubChem CID: 12002051
• Molecular Formula: C24H18ClF2N5O4
• Molecular Weight: 513.89 g/mol
• Exact Mass: 513.10
• IUPAC Name: 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3c(F)cnn23)ccc1C(=O)O
• InChI: InChI=1S/C24H18ClF2N5O4/c1-12-6-13(2-4-15(12)24(35)36)9-29-23(34)20-8-19(31-21-18(27)11-30-32(20)21)22(33)28-10-14-3-5-17(26)16(25)7-14/h2-8,11H,9-10H2,1H3,(H,28,33)(H,29,34)(H,35,36)
• InChIKey: BLHCUBZWNBYRFV-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.89
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?

The IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 12002051) is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3c(F)cnn23)ccc1C(=O)O.

What is the InChIKey of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?

The InChIKey is BLHCUBZWNBYRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N5O4/c1-12-6-13(2-4-15(12)24(35)36)9-29-23(34)20-8-19(31-21-18(27)11-30-32(20)21)22(33)28-10-14-3-5-17(26)16(25)7-14/h2-8,11H,9-10H2,1H3,(H,28,33)(H,29,34)(H,35,36).

What are the key properties of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 513.89 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 12002051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).