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

C31H31ClF3N5O4 — CID 134280616

IUPACethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)C[C@@H]1OC
InChIInChI=1S/C31H31ClF3N5O4/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(32)22(35)12-19)15-27(40(26)37-24)38(3)30-17(2)7-6-8-20(30)33/h6-8,11-12,14-15,18,25H,5,9-10,13,16H2,1-4H3/t18-,25-/m0/s1
InChIKeyKWXOAWJWYLUKAB-BVZFJXPGSA-N
MW630.07 g/mol
LogP5.97
Rot. Bonds8

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

ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate (PubChem CID 134280616) has the molecular formula C31H31ClF3N5O4 and a molecular weight of 630.07 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate
PubChem CID134280616
Molecular FormulaC31H31ClF3N5O4
Molecular Weight630.07 g/mol
Exact Mass629.20
IUPAC Nameethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)C[C@@H]1OC
InChIInChI=1S/C31H31ClF3N5O4/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(32)22(35)12-19)15-27(40(26)37-24)38(3)30-17(2)7-6-8-20(30)33/h6-8,11-12,14-15,18,25H,5,9-10,13,16H2,1-4H3/t18-,25-/m0/s1
InChIKeyKWXOAWJWYLUKAB-BVZFJXPGSA-N
XLogP5.97
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.07
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate (CID 134280616) is ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)C[C@@H]1OC.
What is the InChIKey of ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate?
The InChIKey is KWXOAWJWYLUKAB-BVZFJXPGSA-N. The full InChI is InChI=1S/C31H31ClF3N5O4/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(32)22(35)12-19)15-27(40(26)37-24)38(3)30-17(2)7-6-8-20(30)33/h6-8,11-12,14-15,18,25H,5,9-10,13,16H2,1-4H3/t18-,25-/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate?
ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate has a molecular weight of 630.07 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate is sourced from PubChem (CID 134280616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).