2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid

C29H27Cl2F2N5O4 — CID 134280552

About 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid

2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid (PubChem CID 134280552) has the molecular formula C29H27Cl2F2N5O4 and a molecular weight of 618.47 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
• PubChem CID: 134280552
• Molecular Formula: C29H27Cl2F2N5O4
• Molecular Weight: 618.47 g/mol
• Exact Mass: 617.14
• IUPAC Name: 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
• SMILES: CO[C@H]1CN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC[C@H]1CC(=O)O
• InChI: InChI=1S/C29H27Cl2F2N5O4/c1-15-5-4-6-18(30)28(15)36(2)25-13-21(17-9-19(32)27(31)20(33)10-17)34-24-12-22(35-38(24)25)29(41)37-8-7-16(11-26(39)40)23(14-37)42-3/h4-6,9-10,12-13,16,23H,7-8,11,14H2,1-3H3,(H,39,40)/t16-,23-/m0/s1
• InChIKey: AONDCYDZGYKAFA-HJPURHCSSA-N
• XLogP: 6.01
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid (CID 134280552) is 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid is CO[C@H]1CN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC[C@H]1CC(=O)O.

What is the InChIKey of 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?

The InChIKey is AONDCYDZGYKAFA-HJPURHCSSA-N. The full InChI is InChI=1S/C29H27Cl2F2N5O4/c1-15-5-4-6-18(30)28(15)36(2)25-13-21(17-9-19(32)27(31)20(33)10-17)34-24-12-22(35-38(24)25)29(41)37-8-7-16(11-26(39)40)23(14-37)42-3/h4-6,9-10,12-13,16,23H,7-8,11,14H2,1-3H3,(H,39,40)/t16-,23-/m0/s1.

What are the key properties of 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?

2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid has a molecular weight of 618.47 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 134280552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).