[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C17H20F3N5O3S — CID 91816881

IUPAC[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C17H20F3N5O3S/c1-11-15(12(2)23-22-11)29(27,28)25-7-3-6-24(8-9-25)16(26)13-4-5-14(21-10-13)17(18,19)20/h4-5,10H,3,6-9H2,1-2H3,(H,22,23)
InChIKeyIGTXVWUZGJUOMH-UHFFFAOYSA-N
MW431.44 g/mol
LogP1.98
Rot. Bonds3

About [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 91816881) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID91816881
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC Name[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C17H20F3N5O3S/c1-11-15(12(2)23-22-11)29(27,28)25-7-3-6-24(8-9-25)16(26)13-4-5-14(21-10-13)17(18,19)20/h4-5,10H,3,6-9H2,1-2H3,(H,22,23)
InChIKeyIGTXVWUZGJUOMH-UHFFFAOYSA-N
XLogP1.98
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810544
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805349
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108568165
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90506480
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 33170470
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805343
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110328653
1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone
CID 91816888
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110328664
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110805350
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134410676

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 91816881) is [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is IGTXVWUZGJUOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3S/c1-11-15(12(2)23-22-11)29(27,28)25-7-3-6-24(8-9-25)16(26)13-4-5-14(21-10-13)17(18,19)20/h4-5,10H,3,6-9H2,1-2H3,(H,22,23).
What are the key properties of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 431.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 91816881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).