2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C18H20F3N5O4S — CID 146525739

IUPAC2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCCO1
InChIInChI=1S/C18H20F3N5O4S/c1-11-10-26(5-2-6-30-11)16-14(7-12(9-24-16)18(19,20)21)17(27)25-13-3-4-23-15(8-13)31(22,28)29/h3-4,7-9,11H,2,5-6,10H2,1H3,(H2,22,28,29)(H,23,25,27)/t11-/m1/s1
InChIKeyKXYYBLZNFXBMSY-LLVKDONJSA-N
MW459.45 g/mol
LogP2.01
Rot. Bonds4

About 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525739) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525739
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCCO1
InChIInChI=1S/C18H20F3N5O4S/c1-11-10-26(5-2-6-30-11)16-14(7-12(9-24-16)18(19,20)21)17(27)25-13-3-4-23-15(8-13)31(22,28)29/h3-4,7-9,11H,2,5-6,10H2,1H3,(H2,22,28,29)(H,23,25,27)/t11-/m1/s1
InChIKeyKXYYBLZNFXBMSY-LLVKDONJSA-N
XLogP2.01
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525835
2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525892
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525929
6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146526013
5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525741
2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525761
2-(4,4-difluoroazepan-1-yl)-5,6-dimethyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525762
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 146525795
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525797
5-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525815
5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525819
6-cyclopropyl-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525857

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525739) is 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCCO1.
What is the InChIKey of 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KXYYBLZNFXBMSY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20F3N5O4S/c1-11-10-26(5-2-6-30-11)16-14(7-12(9-24-16)18(19,20)21)17(27)25-13-3-4-23-15(8-13)31(22,28)29/h3-4,7-9,11H,2,5-6,10H2,1H3,(H2,22,28,29)(H,23,25,27)/t11-/m1/s1.
What are the key properties of 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).