2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid

C27H21ClF5N5O3 — CID 134280526

About 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid

2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid (PubChem CID 134280526) has the molecular formula C27H21ClF5N5O3 and a molecular weight of 593.94 g/mol. Its IUPAC name is 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid
• PubChem CID: 134280526
• Molecular Formula: C27H21ClF5N5O3
• Molecular Weight: 593.94 g/mol
• Exact Mass: 593.13
• IUPAC Name: 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid
• SMILES: CN(c1c(F)cccc1Cl)c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)O)C(F)C3)nn12
• InChI: InChI=1S/C27H21ClF5N5O3/c1-36(26-15(28)3-2-4-16(26)29)23-11-20(14-7-17(30)25(33)18(31)8-14)34-22-10-21(35-38(22)23)27(41)37-6-5-13(9-24(39)40)19(32)12-37/h2-4,7-8,10-11,13,19H,5-6,9,12H2,1H3,(H,39,40)
• InChIKey: ZSGOXQFOSDRHOD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.94
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid (CID 134280526) is 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid is CN(c1c(F)cccc1Cl)c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)O)C(F)C3)nn12.

What is the InChIKey of 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid?

The InChIKey is ZSGOXQFOSDRHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF5N5O3/c1-36(26-15(28)3-2-4-16(26)29)23-11-20(14-7-17(30)25(33)18(31)8-14)34-22-10-21(35-38(22)23)27(41)37-6-5-13(9-24(39)40)19(32)12-37/h2-4,7-8,10-11,13,19H,5-6,9,12H2,1H3,(H,39,40).

What are the key properties of 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid?

2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid has a molecular weight of 593.94 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid is sourced from PubChem (CID 134280526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).