1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide

C30H36FN7O2 — CID 139473842

IUPAC1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2cccnn2)CC1
InChIInChI=1S/C30H36FN7O2/c1-19-17-20(2)28(34-23-10-13-36(14-11-23)26-5-4-12-33-35-26)21(3)27(19)30(40)37-15-16-38(25(18-37)29(32)39)24-8-6-22(31)7-9-24/h4-9,12,17,23,25,34H,10-11,13-16,18H2,1-3H3,(H2,32,39)
InChIKeyAOBVUFFECONFRA-UHFFFAOYSA-N
MW545.66 g/mol
LogP3.44
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide

1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide (PubChem CID 139473842) has the molecular formula C30H36FN7O2 and a molecular weight of 545.66 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide
PubChem CID139473842
Molecular FormulaC30H36FN7O2
Molecular Weight545.66 g/mol
Exact Mass545.29
IUPAC Name1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2cccnn2)CC1
InChIInChI=1S/C30H36FN7O2/c1-19-17-20(2)28(34-23-10-13-36(14-11-23)26-5-4-12-33-35-26)21(3)27(19)30(40)37-15-16-38(25(18-37)29(32)39)24-8-6-22(31)7-9-24/h4-9,12,17,23,25,34H,10-11,13-16,18H2,1-3H3,(H2,32,39)
InChIKeyAOBVUFFECONFRA-UHFFFAOYSA-N
XLogP3.44
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone
CID 154975638
[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone
CID 139473858
1-pyridazin-3-yl-N-[2,4,6-trimethyl-3-[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]phenyl]piperidin-4-amine
CID 139473866
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone
CID 161031497
[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]phenyl]methanone;[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]phenyl]methanone;[3-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;[3-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 157053722
3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid
CID 134493185
(4-fluorophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060430
2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134499871
[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 139473848
[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 167866377
(3R)-N-methyl-1-pyridazin-3-ylpyrrolidin-3-amine
CID 177337485

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide (CID 139473842) is 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide is Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2cccnn2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide?
The InChIKey is AOBVUFFECONFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O2/c1-19-17-20(2)28(34-23-10-13-36(14-11-23)26-5-4-12-33-35-26)21(3)27(19)30(40)37-15-16-38(25(18-37)29(32)39)24-8-6-22(31)7-9-24/h4-9,12,17,23,25,34H,10-11,13-16,18H2,1-3H3,(H2,32,39).
What are the key properties of 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide?
1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]benzoyl]piperazine-2-carboxamide is sourced from PubChem (CID 139473842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).