1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone

C25H30FN5O2 — CID 167857375

IUPAC1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCC(Cc3cn(-c4cccc(F)c4C)nn3)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C25H30FN5O2/c1-5-7-20-23(17(4)32)16(3)27-24(20)25(33)30-11-10-18(13-30)12-19-14-31(29-28-19)22-9-6-8-21(26)15(22)2/h6,8-9,14,18,27H,5,7,10-13H2,1-4H3
InChIKeyUEGLFUPIEGQQMV-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.21
Rot. Bonds7

About 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone

1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone (PubChem CID 167857375) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
PubChem CID167857375
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCC(Cc3cn(-c4cccc(F)c4C)nn3)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C25H30FN5O2/c1-5-7-20-23(17(4)32)16(3)27-24(20)25(33)30-11-10-18(13-30)12-19-14-31(29-28-19)22-9-6-8-21(26)15(22)2/h6,8-9,14,18,27H,5,7,10-13H2,1-4H3
InChIKeyUEGLFUPIEGQQMV-UHFFFAOYSA-N
XLogP4.21
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone with MolForge

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Related Compounds

1-[5-(3-aminopiperidine-1-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119379882
1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119637574
1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119485122
1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120655497
1-(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-N-(2-aminoethyl)piperidine-3-carboxamide
CID 119481082
1-[5-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55828446
1-[5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119623871
1-(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55924033
1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55825026
1-(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86882170
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone (CID 167857375) is 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone is CCCc1c(C(=O)N2CCC(Cc3cn(-c4cccc(F)c4C)nn3)C2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is UEGLFUPIEGQQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-5-7-20-23(17(4)32)16(3)27-24(20)25(33)30-11-10-18(13-30)12-19-14-31(29-28-19)22-9-6-8-21(26)15(22)2/h6,8-9,14,18,27H,5,7,10-13H2,1-4H3.
What are the key properties of 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 451.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 167857375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).