N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C33H30ClF3N8O4 — CID 146544263

IUPACN-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(=O)Nc1cc(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)cc(Oc2cc3ncnc(N4CCNCC4)c3cc2Cl)c1
InChIInChI=1S/C33H30ClF3N8O4/c1-3-29(46)42-19-12-20(43-32(47)25-17-41-45(30(25)33(35,36)37)21-4-6-22(48-2)7-5-21)14-23(13-19)49-28-16-27-24(15-26(28)34)31(40-18-39-27)44-10-8-38-9-11-44/h4-7,12-18,38H,3,8-11H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyPKELURMNYMGRPQ-UHFFFAOYSA-N
MW695.10 g/mol
LogP6.30
Rot. Bonds9

About N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146544263) has the molecular formula C33H30ClF3N8O4 and a molecular weight of 695.10 g/mol. Its IUPAC name is N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID146544263
Molecular FormulaC33H30ClF3N8O4
Molecular Weight695.10 g/mol
Exact Mass694.20
IUPAC NameN-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(=O)Nc1cc(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)cc(Oc2cc3ncnc(N4CCNCC4)c3cc2Cl)c1
InChIInChI=1S/C33H30ClF3N8O4/c1-3-29(46)42-19-12-20(43-32(47)25-17-41-45(30(25)33(35,36)37)21-4-6-22(48-2)7-5-21)14-23(13-19)49-28-16-27-24(15-26(28)34)31(40-18-39-27)44-10-8-38-9-11-44/h4-7,12-18,38H,3,8-11H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyPKELURMNYMGRPQ-UHFFFAOYSA-N
XLogP6.30
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.10
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146544263) is N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCC(=O)Nc1cc(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)cc(Oc2cc3ncnc(N4CCNCC4)c3cc2Cl)c1.
What is the InChIKey of N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PKELURMNYMGRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N8O4/c1-3-29(46)42-19-12-20(43-32(47)25-17-41-45(30(25)33(35,36)37)21-4-6-22(48-2)7-5-21)14-23(13-19)49-28-16-27-24(15-26(28)34)31(40-18-39-27)44-10-8-38-9-11-44/h4-7,12-18,38H,3,8-11H2,1-2H3,(H,42,46)(H,43,47).
What are the key properties of N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 695.10 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146544263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).