1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide

C30H23ClF4N4O6 — CID 134392170

IUPAC1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(OC(F)(F)F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIInChI=1S/C30H23ClF4N4O6/c1-4-43-27-15-39(22-7-6-17(12-19(22)31)45-30(33,34)35)38-28(27)29(40)37-16-5-8-24(20(32)11-16)44-23-9-10-36-21-14-26(42-3)25(41-2)13-18(21)23/h5-15H,4H2,1-3H3,(H,37,40)
InChIKeyRCJSZBASBXMNLQ-UHFFFAOYSA-N
MW646.98 g/mol
LogP7.57
Rot. Bonds10

About 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide

1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide (PubChem CID 134392170) has the molecular formula C30H23ClF4N4O6 and a molecular weight of 646.98 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide
PubChem CID134392170
Molecular FormulaC30H23ClF4N4O6
Molecular Weight646.98 g/mol
Exact Mass646.12
IUPAC Name1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(OC(F)(F)F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIInChI=1S/C30H23ClF4N4O6/c1-4-43-27-15-39(22-7-6-17(12-19(22)31)45-30(33,34)35)38-28(27)29(40)37-16-5-8-24(20(32)11-16)44-23-9-10-36-21-14-26(42-3)25(41-2)13-18(21)23/h5-15H,4H2,1-3H3,(H,37,40)
InChIKeyRCJSZBASBXMNLQ-UHFFFAOYSA-N
XLogP7.57
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.98
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 56847425
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carboxamide
CID 66611812
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide
CID 56847546
1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide
CID 134392171
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 122632950
4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 56847293
1-(2-chloro-3-pyridinyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
CID 122633118
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 90452687
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 86288903
1,3-bis(cyclopropylmethyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxopyrimidine-5-carboxamide
CID 90452665
1-(4-chloro-2-methylphenyl)-N-[5-[(6,7-dimethoxyquinolin-4-yl)methoxy]-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
CID 146576289
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[4-(2-hydroxyethyl)-3-pyridinyl]pyrazole-3-carboxamide
CID 122632949

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide?
The IUPAC name of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide (CID 134392170) is 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide is CCOc1cn(-c2ccc(OC(F)(F)F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide?
The InChIKey is RCJSZBASBXMNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF4N4O6/c1-4-43-27-15-39(22-7-6-17(12-19(22)31)45-30(33,34)35)38-28(27)29(40)37-16-5-8-24(20(32)11-16)44-23-9-10-36-21-14-26(42-3)25(41-2)13-18(21)23/h5-15H,4H2,1-3H3,(H,37,40).
What are the key properties of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide?
1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide has a molecular weight of 646.98 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide is sourced from PubChem (CID 134392170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).