3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide

C17H18ClFN4O — CID 124886342

IUPAC3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCN(c3cccnn3)C2)c(F)c1Cl
InChIInChI=1S/C17H18ClFN4O/c1-11-6-7-13(16(19)15(11)18)17(24)21-12-4-3-9-23(10-12)14-5-2-8-20-22-14/h2,5-8,12H,3-4,9-10H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyNFHYTLKYHFQDTK-LBPRGKRZSA-N
MW348.81 g/mol
LogP2.98
Rot. Bonds3

About 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide

3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide (PubChem CID 124886342) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide
PubChem CID124886342
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC Name3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCN(c3cccnn3)C2)c(F)c1Cl
InChIInChI=1S/C17H18ClFN4O/c1-11-6-7-13(16(19)15(11)18)17(24)21-12-4-3-9-23(10-12)14-5-2-8-20-22-14/h2,5-8,12H,3-4,9-10H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyNFHYTLKYHFQDTK-LBPRGKRZSA-N
XLogP2.98
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide
CID 124627039
6-methyl-2-(methylamino)-N-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]pyrimidine-4-carboxamide
CID 124734406
methyl 5-[[(3S)-1-pyridazin-3-ylpiperidin-3-yl]carbamoyl]furan-3-carboxylate
CID 124616870
2-phenyl-N-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]pyrazole-3-carboxamide
CID 124883211
2-(4-fluorophenoxy)-N-(1-pyridazin-3-ylpiperidin-3-yl)acetamide
CID 122137262
3-amino-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide;hydrochloride
CID 120872944
4-hydroxy-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]naphthalene-2-carboxamide
CID 124882652
(3R)-N-(2-methylsulfonylethyl)-1-pyridazin-3-ylpiperidin-3-amine
CID 95331275
6-methyl-4-oxo-N-(1-pyridazin-3-ylpiperidin-3-yl)-3H-furo[2,3-d]pyrimidine-5-carboxamide
CID 126782285
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]cyclopropane-1-carboxamide
CID 124859320
(3R)-N-[(2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544993
N-methyl-1-pyridazin-3-ylpiperidine-3-carboxamide
CID 110269425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide?
The IUPAC name of 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide (CID 124886342) is 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide?
The canonical SMILES for 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide is Cc1ccc(C(=O)N[C@H]2CCCN(c3cccnn3)C2)c(F)c1Cl.
What is the InChIKey of 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide?
The InChIKey is NFHYTLKYHFQDTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClFN4O/c1-11-6-7-13(16(19)15(11)18)17(24)21-12-4-3-9-23(10-12)14-5-2-8-20-22-14/h2,5-8,12H,3-4,9-10H2,1H3,(H,21,24)/t12-/m0/s1.
What are the key properties of 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide?
3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide has a molecular weight of 348.81 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-methyl-N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]benzamide is sourced from PubChem (CID 124886342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).