1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one

C25H23FN4O3 — CID 161413691

IUPAC1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one
SMILESCCC(=O)c1cc2nccc(Nc3ccc(CC(=O)Cc4cn[nH]c4)cc3F)c2cc1OC
InChIInChI=1S/C25H23FN4O3/c1-3-24(32)19-11-23-18(12-25(19)33-2)21(6-7-27-23)30-22-5-4-15(10-20(22)26)8-17(31)9-16-13-28-29-14-16/h4-7,10-14H,3,8-9H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyRKGUOAJTMLRTJT-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.80
Rot. Bonds9

About 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one

1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one (PubChem CID 161413691) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one
PubChem CID161413691
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one
SMILESCCC(=O)c1cc2nccc(Nc3ccc(CC(=O)Cc4cn[nH]c4)cc3F)c2cc1OC
InChIInChI=1S/C25H23FN4O3/c1-3-24(32)19-11-23-18(12-25(19)33-2)21(6-7-27-23)30-22-5-4-15(10-20(22)26)8-17(31)9-16-13-28-29-14-16/h4-7,10-14H,3,8-9H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyRKGUOAJTMLRTJT-UHFFFAOYSA-N
XLogP4.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one
CID 159295377
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinolin-4-amine
CID 22646600
N'-[6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]-N-(4-fluorophenyl)propanediamide
CID 118612193
1-[2-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]ethanone
CID 53264744
2-methoxyethyl 4-(4-chloro-2-fluoroanilino)-7-methoxyquinoline-6-sulfinate
CID 142641276
N-[4-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]methyl]phenyl]acetamide
CID 44532199
N-[5-(2,4-difluoroanilino)-2-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113036450
6,7-diethoxy-N-(4-fluorophenyl)quinolin-4-amine
CID 50877941
[[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 177089358
1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249615
1-(3-fluoro-4-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62620103
N-(2,4-dimethoxyphenyl)-6-ethylquinolin-4-amine
CID 53264768

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one?
The IUPAC name of 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one (CID 161413691) is 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one?
The canonical SMILES for 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one is CCC(=O)c1cc2nccc(Nc3ccc(CC(=O)Cc4cn[nH]c4)cc3F)c2cc1OC.
What is the InChIKey of 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one?
The InChIKey is RKGUOAJTMLRTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-3-24(32)19-11-23-18(12-25(19)33-2)21(6-7-27-23)30-22-5-4-15(10-20(22)26)8-17(31)9-16-13-28-29-14-16/h4-7,10-14H,3,8-9H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one?
1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one has a molecular weight of 446.48 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one is sourced from PubChem (CID 161413691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).