N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C31H25ClF3N9O2 — CID 146544562

IUPACN-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C31H25ClF3N9O2/c1-46-18-4-2-17(3-5-18)44-28(31(33,34)35)22(15-40-44)30(45)41-25-7-6-24-21(14-39-42-24)27(25)19-13-26-20(12-23(19)32)29(38-16-37-26)43-10-8-36-9-11-43/h2-7,12-16,36H,8-11H2,1H3,(H,39,42)(H,41,45)
InChIKeyOETZAVYIEMYXMB-UHFFFAOYSA-N
MW648.05 g/mol
LogP5.70
Rot. Bonds6

About N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146544562) has the molecular formula C31H25ClF3N9O2 and a molecular weight of 648.05 g/mol. Its IUPAC name is N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID146544562
Molecular FormulaC31H25ClF3N9O2
Molecular Weight648.05 g/mol
Exact Mass647.18
IUPAC NameN-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C31H25ClF3N9O2/c1-46-18-4-2-17(3-5-18)44-28(31(33,34)35)22(15-40-44)30(45)41-25-7-6-24-21(14-39-42-24)27(25)19-13-26-20(12-23(19)32)29(38-16-37-26)43-10-8-36-9-11-43/h2-7,12-16,36H,8-11H2,1H3,(H,39,42)(H,41,45)
InChIKeyOETZAVYIEMYXMB-UHFFFAOYSA-N
XLogP5.70
TPSA125.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.05
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146544562) is N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)Nc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1.
What is the InChIKey of N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OETZAVYIEMYXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N9O2/c1-46-18-4-2-17(3-5-18)44-28(31(33,34)35)22(15-40-44)30(45)41-25-7-6-24-21(14-39-42-24)27(25)19-13-26-20(12-23(19)32)29(38-16-37-26)43-10-8-36-9-11-43/h2-7,12-16,36H,8-11H2,1H3,(H,39,42)(H,41,45).
What are the key properties of N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 648.05 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146544562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).