3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one

C25H26FN5O2 — CID 90366939

IUPAC3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCOCCn1c(C)cc(C(=O)CCc2nnc(-c3cccnc3)n2-c2ccccc2F)c1C
InChIInChI=1S/C25H26FN5O2/c1-17-15-20(18(2)30(17)13-14-33-3)23(32)10-11-24-28-29-25(19-7-6-12-27-16-19)31(24)22-9-5-4-8-21(22)26/h4-9,12,15-16H,10-11,13-14H2,1-3H3
InChIKeyTUZVOSQWVVSXNT-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.35
Rot. Bonds9

About 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one

3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 90366939) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID90366939
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCOCCn1c(C)cc(C(=O)CCc2nnc(-c3cccnc3)n2-c2ccccc2F)c1C
InChIInChI=1S/C25H26FN5O2/c1-17-15-20(18(2)30(17)13-14-33-3)23(32)10-11-24-28-29-25(19-7-6-12-27-16-19)31(24)22-9-5-4-8-21(22)26/h4-9,12,15-16H,10-11,13-14H2,1-3H3
InChIKeyTUZVOSQWVVSXNT-UHFFFAOYSA-N
XLogP4.35
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40898036
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2659707
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2088355
methyl 1-(2-methoxyethyl)-2-methyl-5-pyridin-3-ylpyrrole-3-carboxylate
CID 91672211
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2083143
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 28856404
3-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]pyridine
CID 142354015
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2558586
methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207384
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 35794131
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140490
ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207390

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 90366939) is 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is COCCn1c(C)cc(C(=O)CCc2nnc(-c3cccnc3)n2-c2ccccc2F)c1C.
What is the InChIKey of 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is TUZVOSQWVVSXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-17-15-20(18(2)30(17)13-14-33-3)23(32)10-11-24-28-29-25(19-7-6-12-27-16-19)31(24)22-9-5-4-8-21(22)26/h4-9,12,15-16H,10-11,13-14H2,1-3H3.
What are the key properties of 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 447.51 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 90366939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).