2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid

C27H22Cl2F3N5O3 — CID 134280532

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

2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid (PubChem CID 134280532) has the molecular formula C27H22Cl2F3N5O3 and a molecular weight of 592.41 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid
• PubChem CID: 134280532
• Molecular Formula: C27H22Cl2F3N5O3
• Molecular Weight: 592.41 g/mol
• Exact Mass: 591.11
• IUPAC Name: 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid
• SMILES: CN(c1ccccc1Cl)c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)N3CC[C@@H](CC(=O)O)[C@@H](F)C3)nn12
• InChI: InChI=1S/C27H22Cl2F3N5O3/c1-35(22-5-3-2-4-16(22)28)24-12-20(15-8-17(30)26(29)18(31)9-15)33-23-11-21(34-37(23)24)27(40)36-7-6-14(10-25(38)39)19(32)13-36/h2-5,8-9,11-12,14,19H,6-7,10,13H2,1H3,(H,38,39)/t14-,19-/m0/s1
• InChIKey: OJXDEXUJMYQTKZ-LIRRHRJNSA-N
• XLogP: 6.02
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.41
LogP ≤ 5	6.02
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-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid (CID 134280532) is 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid is CN(c1ccccc1Cl)c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)N3CC[C@@H](CC(=O)O)[C@@H](F)C3)nn12.

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

The InChIKey is OJXDEXUJMYQTKZ-LIRRHRJNSA-N. The full InChI is InChI=1S/C27H22Cl2F3N5O3/c1-35(22-5-3-2-4-16(22)28)24-12-20(15-8-17(30)26(29)18(31)9-15)33-23-11-21(34-37(23)24)27(40)36-7-6-14(10-25(38)39)19(32)13-36/h2-5,8-9,11-12,14,19H,6-7,10,13H2,1H3,(H,38,39)/t14-,19-/m0/s1.

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

2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid has a molecular weight of 592.41 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid is sourced from PubChem (CID 134280532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).