2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid

C27H32ClF2N5O3 — CID 134280542

About 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid

2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid (PubChem CID 134280542) has the molecular formula C27H32ClF2N5O3 and a molecular weight of 548.03 g/mol. Its IUPAC name is 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid
• PubChem CID: 134280542
• Molecular Formula: C27H32ClF2N5O3
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.22
• IUPAC Name: 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid
• SMILES: CCCN(c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)O)C(C)C3)nn12)C(C)C
• InChI: InChI=1S/C27H32ClF2N5O3/c1-5-7-34(15(2)3)24-13-21(18-9-19(29)26(28)20(30)10-18)31-23-12-22(32-35(23)24)27(38)33-8-6-17(11-25(36)37)16(4)14-33/h9-10,12-13,15-17H,5-8,11,14H2,1-4H3,(H,36,37)
• InChIKey: BYURYXFSHQLRRC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	5.53
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-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid (CID 134280542) is 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid is CCCN(c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)O)C(C)C3)nn12)C(C)C.

What is the InChIKey of 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid?

The InChIKey is BYURYXFSHQLRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N5O3/c1-5-7-34(15(2)3)24-13-21(18-9-19(29)26(28)20(30)10-18)31-23-12-22(32-35(23)24)27(38)33-8-6-17(11-25(36)37)16(4)14-33/h9-10,12-13,15-17H,5-8,11,14H2,1-4H3,(H,36,37).

What are the key properties of 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid?

2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid has a molecular weight of 548.03 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 134280542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).