5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

C18H20ClF2N5O3S — CID 146525929

IUPAC5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESCc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1Cl
InChIInChI=1S/C18H20ClF2N5O3S/c1-11-14(19)10-13(16(24-11)26-7-2-4-18(20,21)5-8-26)17(27)25-12-3-6-23-15(9-12)30(22,28)29/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,22,28,29)(H,23,25,27)
InChIKeyXJMTUUUTYIYZMJ-UHFFFAOYSA-N
MW459.91 g/mol
LogP2.96
Rot. Bonds4

About 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (PubChem CID 146525929) has the molecular formula C18H20ClF2N5O3S and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
PubChem CID146525929
Molecular FormulaC18H20ClF2N5O3S
Molecular Weight459.91 g/mol
Exact Mass459.09
IUPAC Name5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESCc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1Cl
InChIInChI=1S/C18H20ClF2N5O3S/c1-11-14(19)10-13(16(24-11)26-7-2-4-18(20,21)5-8-26)17(27)25-12-3-6-23-15(9-12)30(22,28)29/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,22,28,29)(H,23,25,27)
InChIKeyXJMTUUUTYIYZMJ-UHFFFAOYSA-N
XLogP2.96
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (CID 146525929) is 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is Cc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1Cl.
What is the InChIKey of 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The InChIKey is XJMTUUUTYIYZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N5O3S/c1-11-14(19)10-13(16(24-11)26-7-2-4-18(20,21)5-8-26)17(27)25-12-3-6-23-15(9-12)30(22,28)29/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,22,28,29)(H,23,25,27).
What are the key properties of 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).