[4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate

C19H19F2N5O5S — CID 175605921

IUPAC[4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate
SMILESCc1ccc(C(=O)Nc2ccnc(OC(=O)N=S(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C19H19F2N5O5S/c1-12-3-4-14(16(23-12)26-9-2-6-19(20,21)7-10-26)17(27)24-13-5-8-22-15(11-13)31-18(28)25-32(29)30/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,22,24,27)
InChIKeyKKKWYYPQMBCKDN-UHFFFAOYSA-N
MW467.45 g/mol
LogP3.22
Rot. Bonds4

About [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate

[4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate (PubChem CID 175605921) has the molecular formula C19H19F2N5O5S and a molecular weight of 467.45 g/mol. Its IUPAC name is [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate.

Molecular Properties

Compound Name[4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate
PubChem CID175605921
Molecular FormulaC19H19F2N5O5S
Molecular Weight467.45 g/mol
Exact Mass467.11
IUPAC Name[4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate
SMILESCc1ccc(C(=O)Nc2ccnc(OC(=O)N=S(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C19H19F2N5O5S/c1-12-3-4-14(16(23-12)26-9-2-6-19(20,21)7-10-26)17(27)24-13-5-8-22-15(11-13)31-18(28)25-32(29)30/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,22,24,27)
InChIKeyKKKWYYPQMBCKDN-UHFFFAOYSA-N
XLogP3.22
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate with MolForge

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Related Compounds

[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methoxypyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate
CID 175605939
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide;ethane
CID 169124911
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 153490313
5-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyridine-3-carboxamide
CID 176693893
methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
CID 169264234
2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 158871475
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 167111744
[4-[(2,5-dichloro-4,6-dimethylpyridine-3-carbonyl)amino]-2-pyridinyl] N-sulfonylcarbamate
CID 175605958
3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
CID 169264282
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 177101549

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate?
The IUPAC name of [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate (CID 175605921) is [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate.
What is the SMILES notation for [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate?
The canonical SMILES for [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate is Cc1ccc(C(=O)Nc2ccnc(OC(=O)N=S(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1.
What is the InChIKey of [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate?
The InChIKey is KKKWYYPQMBCKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O5S/c1-12-3-4-14(16(23-12)26-9-2-6-19(20,21)7-10-26)17(27)24-13-5-8-22-15(11-13)31-18(28)25-32(29)30/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,22,24,27).
What are the key properties of [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate?
[4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate has a molecular weight of 467.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate is sourced from PubChem (CID 175605921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).