[4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C24H25FN4O2 — CID 87045411

IUPAC[4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C24H25FN4O2/c1-17-15-22(18(2)29(17)21-6-3-5-20(25)16-21)24(31)28-12-4-11-27(13-14-28)23(30)19-7-9-26-10-8-19/h3,5-10,15-16H,4,11-14H2,1-2H3
InChIKeyFTQOCGNVZMFETM-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.62
Rot. Bonds3

About [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 87045411) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID87045411
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name[4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C24H25FN4O2/c1-17-15-22(18(2)29(17)21-6-3-5-20(25)16-21)24(31)28-12-4-11-27(13-14-28)23(30)19-7-9-26-10-8-19/h3,5-10,15-16H,4,11-14H2,1-2H3
InChIKeyFTQOCGNVZMFETM-UHFFFAOYSA-N
XLogP3.62
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991528
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808590
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 33017158
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119417104
(3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136547488
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417851
4-(2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56510461
2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 4620719
[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991537

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 87045411) is [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is Cc1cc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is FTQOCGNVZMFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-17-15-22(18(2)29(17)21-6-3-5-20(25)16-21)24(31)28-12-4-11-27(13-14-28)23(30)19-7-9-26-10-8-19/h3,5-10,15-16H,4,11-14H2,1-2H3.
What are the key properties of [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 420.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 87045411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).