[4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

C25H24ClF3N6O — CID 71200161

IUPAC[4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN(c2cc(-c3ccncc3Cl)c(-c3ccc(C(F)(F)F)cc3)nn2)CC1
InChIInChI=1S/C25H24ClF3N6O/c26-21-16-30-8-7-19(21)20-15-22(31-32-23(20)17-3-5-18(6-4-17)25(27,28)29)33-11-13-35(14-12-33)24(36)34-9-1-2-10-34/h3-8,15-16H,1-2,9-14H2
InChIKeyBUMYARYQXOVSJE-UHFFFAOYSA-N
MW516.96 g/mol
LogP5.22
Rot. Bonds3

About [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

[4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 71200161) has the molecular formula C25H24ClF3N6O and a molecular weight of 516.96 g/mol. Its IUPAC name is [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID71200161
Molecular FormulaC25H24ClF3N6O
Molecular Weight516.96 g/mol
Exact Mass516.17
IUPAC Name[4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN(c2cc(-c3ccncc3Cl)c(-c3ccc(C(F)(F)F)cc3)nn2)CC1
InChIInChI=1S/C25H24ClF3N6O/c26-21-16-30-8-7-19(21)20-15-22(31-32-23(20)17-3-5-18(6-4-17)25(27,28)29)33-11-13-35(14-12-33)24(36)34-9-1-2-10-34/h3-8,15-16H,1-2,9-14H2
InChIKeyBUMYARYQXOVSJE-UHFFFAOYSA-N
XLogP5.22
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide
CID 71200381
4-[5-(3-chloro-4-pyridinyl)-6-[4-(1-fluoroethyl)phenyl]pyridazin-3-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 71200387
1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone
CID 143313745
1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide
CID 71200390
1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one
CID 173498118
3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine
CID 89365417
1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 71200187
[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate
CID 71200365
N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylpropanamide
CID 24857903
[4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 71200135
(2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one
CID 71199913
(2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide
CID 143313549

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (CID 71200161) is [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCN(c2cc(-c3ccncc3Cl)c(-c3ccc(C(F)(F)F)cc3)nn2)CC1.
What is the InChIKey of [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BUMYARYQXOVSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O/c26-21-16-30-8-7-19(21)20-15-22(31-32-23(20)17-3-5-18(6-4-17)25(27,28)29)33-11-13-35(14-12-33)24(36)34-9-1-2-10-34/h3-8,15-16H,1-2,9-14H2.
What are the key properties of [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
[4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 516.96 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 71200161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).