[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C16H18F3N5O3S — CID 91629425

IUPAC[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)nc3)CC2)cn1
InChIInChI=1S/C16H18F3N5O3S/c1-22-11-13(10-21-22)28(26,27)24-6-2-5-23(7-8-24)15(25)12-3-4-14(20-9-12)16(17,18)19/h3-4,9-11H,2,5-8H2,1H3
InChIKeyXBLKABYHVJFCEI-UHFFFAOYSA-N
MW417.41 g/mol
LogP1.37
Rot. Bonds3

About [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 91629425) has the molecular formula C16H18F3N5O3S and a molecular weight of 417.41 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID91629425
Molecular FormulaC16H18F3N5O3S
Molecular Weight417.41 g/mol
Exact Mass417.11
IUPAC Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)nc3)CC2)cn1
InChIInChI=1S/C16H18F3N5O3S/c1-22-11-13(10-21-22)28(26,27)24-6-2-5-23(7-8-24)15(25)12-3-4-14(20-9-12)16(17,18)19/h3-4,9-11H,2,5-8H2,1H3
InChIKeyXBLKABYHVJFCEI-UHFFFAOYSA-N
XLogP1.37
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 91629425) is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)nc3)CC2)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is XBLKABYHVJFCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3S/c1-22-11-13(10-21-22)28(26,27)24-6-2-5-23(7-8-24)15(25)12-3-4-14(20-9-12)16(17,18)19/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 417.41 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 91629425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).