4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C16H17ClF3N5O3S — CID 36657990

IUPAC4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCS(=O)(=O)N1CCCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1
InChIInChI=1S/C16H17ClF3N5O3S/c1-29(27,28)24-6-2-5-23(7-8-24)12-10-22-25(15(26)14(12)17)13-4-3-11(9-21-13)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3
InChIKeyABVWKERHHBRMKT-UHFFFAOYSA-N
MW451.86 g/mol
LogP1.77
Rot. Bonds3

About 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 36657990) has the molecular formula C16H17ClF3N5O3S and a molecular weight of 451.86 g/mol. Its IUPAC name is 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID36657990
Molecular FormulaC16H17ClF3N5O3S
Molecular Weight451.86 g/mol
Exact Mass451.07
IUPAC Name4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCS(=O)(=O)N1CCCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1
InChIInChI=1S/C16H17ClF3N5O3S/c1-29(27,28)24-6-2-5-23(7-8-24)12-10-22-25(15(26)14(12)17)13-4-3-11(9-21-13)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3
InChIKeyABVWKERHHBRMKT-UHFFFAOYSA-N
XLogP1.77
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133285388
2-[4-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperazin-1-yl]-N-methylacetamide
CID 55431755
5-chloro-6-oxo-4-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazine
CID 52874102
2-[1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperidin-3-yl]acetamide
CID 133355966
1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048613
4-chloro-5-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 56684792
4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55431884
4,5-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 7064019
4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 25470822
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 96528698
4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55827052

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 36657990) is 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CS(=O)(=O)N1CCCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is ABVWKERHHBRMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O3S/c1-29(27,28)24-6-2-5-23(7-8-24)12-10-22-25(15(26)14(12)17)13-4-3-11(9-21-13)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 451.86 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 36657990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).