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

C27H22ClFN6O5 — CID 134392171

IUPAC1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide
SMILESCCOc1cn(-c2nccnc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1F
InChIInChI=1S/C27H22ClFN6O5/c1-4-39-23-14-35(26-25(28)31-9-10-32-26)34-24(23)27(36)33-18-6-5-15(11-17(18)29)40-20-7-8-30-19-13-22(38-3)21(37-2)12-16(19)20/h5-14H,4H2,1-3H3,(H,33,36)
InChIKeyCIRYRKMNWUMKBU-UHFFFAOYSA-N
MW564.96 g/mol
LogP5.46
Rot. Bonds9

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

1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide (PubChem CID 134392171) has the molecular formula C27H22ClFN6O5 and a molecular weight of 564.96 g/mol. Its IUPAC name is 1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide
PubChem CID134392171
Molecular FormulaC27H22ClFN6O5
Molecular Weight564.96 g/mol
Exact Mass564.13
IUPAC Name1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide
SMILESCCOc1cn(-c2nccnc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1F
InChIInChI=1S/C27H22ClFN6O5/c1-4-39-23-14-35(26-25(28)31-9-10-32-26)34-24(23)27(36)33-18-6-5-15(11-17(18)29)40-20-7-8-30-19-13-22(38-3)21(37-2)12-16(19)20/h5-14H,4H2,1-3H3,(H,33,36)
InChIKeyCIRYRKMNWUMKBU-UHFFFAOYSA-N
XLogP5.46
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.96
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxy-1-(1-methylpiperidin-3-yl)pyrazole-3-carboxamide
CID 134392192
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)oxyphenyl]-4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide
CID 56847546
1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxypyrazole-3-carboxamide
CID 134392170
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 122632950
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carboxamide
CID 66611812
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-1-[3-[(dimethylamino)methyl]-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
CID 122632993
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 56847425
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-(1,3-oxazol-2-yl)pyrazole-3-carboxamide
CID 122633080
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-(3-methylimidazol-4-yl)pyrazole-3-carboxamide
CID 134392113
1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
CID 122632979
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide?
The IUPAC name of 1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide (CID 134392171) is 1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide?
The canonical SMILES for 1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide is CCOc1cn(-c2nccnc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1F.
What is the InChIKey of 1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide?
The InChIKey is CIRYRKMNWUMKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O5/c1-4-39-23-14-35(26-25(28)31-9-10-32-26)34-24(23)27(36)33-18-6-5-15(11-17(18)29)40-20-7-8-30-19-13-22(38-3)21(37-2)12-16(19)20/h5-14H,4H2,1-3H3,(H,33,36).
What are the key properties of 1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide?
1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide has a molecular weight of 564.96 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide is sourced from PubChem (CID 134392171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).