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

C31H32Cl2FN5O4 — CID 134280568

IUPACethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC1OC
InChIInChI=1S/C31H32Cl2FN5O4/c1-5-43-29(40)14-20-11-12-38(17-26(20)42-4)31(41)25-15-27-35-24(19-9-10-21(32)23(34)13-19)16-28(39(27)36-25)37(3)30-18(2)7-6-8-22(30)33/h6-10,13,15-16,20,26H,5,11-12,14,17H2,1-4H3
InChIKeyUMCIYWOOYFDLCD-UHFFFAOYSA-N
MW628.53 g/mol
LogP6.35
Rot. Bonds8

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

ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate (PubChem CID 134280568) has the molecular formula C31H32Cl2FN5O4 and a molecular weight of 628.53 g/mol. Its IUPAC name is ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate
PubChem CID134280568
Molecular FormulaC31H32Cl2FN5O4
Molecular Weight628.53 g/mol
Exact Mass627.18
IUPAC Nameethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC1OC
InChIInChI=1S/C31H32Cl2FN5O4/c1-5-43-29(40)14-20-11-12-38(17-26(20)42-4)31(41)25-15-27-35-24(19-9-10-21(32)23(34)13-19)16-28(39(27)36-25)37(3)30-18(2)7-6-8-22(30)33/h6-10,13,15-16,20,26H,5,11-12,14,17H2,1-4H3
InChIKeyUMCIYWOOYFDLCD-UHFFFAOYSA-N
XLogP6.35
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)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-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate (CID 134280568) is ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC1OC.
What is the InChIKey of ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate?
The InChIKey is UMCIYWOOYFDLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O4/c1-5-43-29(40)14-20-11-12-38(17-26(20)42-4)31(41)25-15-27-35-24(19-9-10-21(32)23(34)13-19)16-28(39(27)36-25)37(3)30-18(2)7-6-8-22(30)33/h6-10,13,15-16,20,26H,5,11-12,14,17H2,1-4H3.
What are the key properties of ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate?
ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate has a molecular weight of 628.53 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate is sourced from PubChem (CID 134280568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).