ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate

C31H31Cl2F2N5O4 — CID 134280566

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

ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate (PubChem CID 134280566) has the molecular formula C31H31Cl2F2N5O4 and a molecular weight of 646.52 g/mol. Its IUPAC name is ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate
• PubChem CID: 134280566
• Molecular Formula: C31H31Cl2F2N5O4
• Molecular Weight: 646.52 g/mol
• Exact Mass: 645.17
• IUPAC Name: ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate
• SMILES: CCOC(=O)CC1CCN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC1OC
• InChI: InChI=1S/C31H31Cl2F2N5O4/c1-5-44-28(41)13-18-9-10-39(16-25(18)43-4)31(42)24-14-26-36-23(19-11-21(34)29(33)22(35)12-19)15-27(40(26)37-24)38(3)30-17(2)7-6-8-20(30)32/h6-8,11-12,14-15,18,25H,5,9-10,13,16H2,1-4H3
• InChIKey: QNQBPCLRMDHAMV-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate?

The IUPAC name of ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate (CID 134280566) is ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC1OC.

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

The InChIKey is QNQBPCLRMDHAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F2N5O4/c1-5-44-28(41)13-18-9-10-39(16-25(18)43-4)31(42)24-14-26-36-23(19-11-21(34)29(33)22(35)12-19)15-27(40(26)37-24)38(3)30-17(2)7-6-8-20(30)32/h6-8,11-12,14-15,18,25H,5,9-10,13,16H2,1-4H3.

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

ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate has a molecular weight of 646.52 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate is sourced from PubChem (CID 134280566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).