2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone

C28H21F3N4O — CID 90716542

IUPAC2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1C1(C)C=CC(C(=O)Cc2cc(F)ccc2F)=N1
InChIInChI=1S/C28H21F3N4O/c1-28(12-9-23(33-28)24(36)16-19-15-21(30)7-8-22(19)31)27-25(17-10-13-32-14-11-17)26(34-35(27)2)18-3-5-20(29)6-4-18/h3-15H,16H2,1-2H3
InChIKeyMYXOVWRFRJWDND-UHFFFAOYSA-N
MW486.50 g/mol
LogP5.60
Rot. Bonds6

About 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone

2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone (PubChem CID 90716542) has the molecular formula C28H21F3N4O and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone
PubChem CID90716542
Molecular FormulaC28H21F3N4O
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1C1(C)C=CC(C(=O)Cc2cc(F)ccc2F)=N1
InChIInChI=1S/C28H21F3N4O/c1-28(12-9-23(33-28)24(36)16-19-15-21(30)7-8-22(19)31)27-25(17-10-13-32-14-11-17)26(34-35(27)2)18-3-5-20(29)6-4-18/h3-15H,16H2,1-2H3
InChIKeyMYXOVWRFRJWDND-UHFFFAOYSA-N
XLogP5.60
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}-N-Methylmethanamine
CID 71710904
2-Amino-5-(1-ethylpyrazol-4-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 15950086
2-Amino-5-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 56672296
[2-(5-methyl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-phenylmethanone
CID 140268006
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methylphenyl)methanone
CID 140268009
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-phenylmethanone
CID 140268020
4-fluoro-N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6899064
(5S)-5-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
CID 16190975
5-(4-fluorophenyl)-1,4-dimethyl-N-pyridin-4-ylpyrazole-3-carboxamide
CID 71580231
5-(4-fluorophenyl)-1,4-dimethyl-N-(2-methyl-4-pyridinyl)pyrazole-3-carboxamide
CID 71580232
5-(4-fluorophenyl)-N-(2-fluoro-4-pyridinyl)-1,4-dimethylpyrazole-3-carboxamide
CID 71580234
2-[1-[Bis(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
CID 71624967

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone?
The IUPAC name of 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone (CID 90716542) is 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone.
What is the SMILES notation for 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone?
The canonical SMILES for 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone is Cn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1C1(C)C=CC(C(=O)Cc2cc(F)ccc2F)=N1.
What is the InChIKey of 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone?
The InChIKey is MYXOVWRFRJWDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O/c1-28(12-9-23(33-28)24(36)16-19-15-21(30)7-8-22(19)31)27-25(17-10-13-32-14-11-17)26(34-35(27)2)18-3-5-20(29)6-4-18/h3-15H,16H2,1-2H3.
What are the key properties of 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone?
2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone has a molecular weight of 486.50 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone is sourced from PubChem (CID 90716542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).