N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C35H34ClF3N8O3 — CID 146544261

IUPACN-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(CCc2cc3ncnc(N4CCNCC4)c3cc2Cl)c(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C35H34ClF3N8O3/c1-3-31(48)44-23-7-6-21(4-5-22-16-30-26(18-28(22)36)33(42-20-41-30)46-14-12-40-13-15-46)29(17-23)45-34(49)27-19-43-47(32(27)35(37,38)39)24-8-10-25(50-2)11-9-24/h6-11,16-20,40H,3-5,12-15H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyGHYFXCCSPFQODA-UHFFFAOYSA-N
MW707.16 g/mol
LogP6.29
Rot. Bonds10

About N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146544261) has the molecular formula C35H34ClF3N8O3 and a molecular weight of 707.16 g/mol. Its IUPAC name is N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID146544261
Molecular FormulaC35H34ClF3N8O3
Molecular Weight707.16 g/mol
Exact Mass706.24
IUPAC NameN-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(CCc2cc3ncnc(N4CCNCC4)c3cc2Cl)c(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C35H34ClF3N8O3/c1-3-31(48)44-23-7-6-21(4-5-22-16-30-26(18-28(22)36)33(42-20-41-30)46-14-12-40-13-15-46)29(17-23)45-34(49)27-19-43-47(32(27)35(37,38)39)24-8-10-25(50-2)11-9-24/h6-11,16-20,40H,3-5,12-15H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyGHYFXCCSPFQODA-UHFFFAOYSA-N
XLogP6.29
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.16
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146544261) is N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCC(=O)Nc1ccc(CCc2cc3ncnc(N4CCNCC4)c3cc2Cl)c(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)c1.
What is the InChIKey of N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GHYFXCCSPFQODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF3N8O3/c1-3-31(48)44-23-7-6-21(4-5-22-16-30-26(18-28(22)36)33(42-20-41-30)46-14-12-40-13-15-46)29(17-23)45-34(49)27-19-43-47(32(27)35(37,38)39)24-8-10-25(50-2)11-9-24/h6-11,16-20,40H,3-5,12-15H2,1-2H3,(H,44,48)(H,45,49).
What are the key properties of N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 707.16 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)ethyl]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146544261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).