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

C34H32ClF3N8O4 — CID 146544264

IUPACN-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(OCc2cc3ncnc(N4CCNCC4)c3cc2Cl)c(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C34H32ClF3N8O4/c1-3-30(47)43-21-4-9-29(50-18-20-14-27-24(16-26(20)35)32(41-19-40-27)45-12-10-39-11-13-45)28(15-21)44-33(48)25-17-42-46(31(25)34(36,37)38)22-5-7-23(49-2)8-6-22/h4-9,14-17,19,39H,3,10-13,18H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyRQKWDVWENXIOOA-UHFFFAOYSA-N
MW709.13 g/mol
LogP6.09
Rot. Bonds10

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

N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146544264) has the molecular formula C34H32ClF3N8O4 and a molecular weight of 709.13 g/mol. Its IUPAC name is N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID146544264
Molecular FormulaC34H32ClF3N8O4
Molecular Weight709.13 g/mol
Exact Mass708.22
IUPAC NameN-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(OCc2cc3ncnc(N4CCNCC4)c3cc2Cl)c(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C34H32ClF3N8O4/c1-3-30(47)43-21-4-9-29(50-18-20-14-27-24(16-26(20)35)32(41-19-40-27)45-12-10-39-11-13-45)28(15-21)44-33(48)25-17-42-46(31(25)34(36,37)38)22-5-7-23(49-2)8-6-22/h4-9,14-17,19,39H,3,10-13,18H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyRQKWDVWENXIOOA-UHFFFAOYSA-N
XLogP6.09
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.13
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146544264) is N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCC(=O)Nc1ccc(OCc2cc3ncnc(N4CCNCC4)c3cc2Cl)c(NC(=O)c2cnn(-c3ccc(OC)cc3)c2C(F)(F)F)c1.
What is the InChIKey of N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RQKWDVWENXIOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N8O4/c1-3-30(47)43-21-4-9-29(50-18-20-14-27-24(16-26(20)35)32(41-19-40-27)45-12-10-39-11-13-45)28(15-21)44-33(48)25-17-42-46(31(25)34(36,37)38)22-5-7-23(49-2)8-6-22/h4-9,14-17,19,39H,3,10-13,18H2,1-2H3,(H,43,47)(H,44,48).
What are the key properties of N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 709.13 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146544264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).