N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide

C22H28ClF2N5O4S — CID 146525671

IUPACN-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide
SMILESCOc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(=O)(=O)NC(C)(C)C)c2)cc1Cl
InChIInChI=1S/C22H28ClF2N5O4S/c1-21(2,3)29-35(32,33)17-12-14(6-9-26-17)27-19(31)15-13-16(23)20(34-4)28-18(15)30-10-5-7-22(24,25)8-11-30/h6,9,12-13,29H,5,7-8,10-11H2,1-4H3,(H,26,27,31)
InChIKeyHTYLWEONCKUGPS-UHFFFAOYSA-N
MW532.01 g/mol
LogP4.09
Rot. Bonds6

About N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide

N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide (PubChem CID 146525671) has the molecular formula C22H28ClF2N5O4S and a molecular weight of 532.01 g/mol. Its IUPAC name is N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide
PubChem CID146525671
Molecular FormulaC22H28ClF2N5O4S
Molecular Weight532.01 g/mol
Exact Mass531.15
IUPAC NameN-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide
SMILESCOc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(=O)(=O)NC(C)(C)C)c2)cc1Cl
InChIInChI=1S/C22H28ClF2N5O4S/c1-21(2,3)29-35(32,33)17-12-14(6-9-26-17)27-19(31)15-13-16(23)20(34-4)28-18(15)30-10-5-7-22(24,25)8-11-30/h6,9,12-13,29H,5,7-8,10-11H2,1-4H3,(H,26,27,31)
InChIKeyHTYLWEONCKUGPS-UHFFFAOYSA-N
XLogP4.09
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide with MolForge

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)-5-(trifluoromethoxy)pyridine-3-carboxamide
CID 146525665
5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525741
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525797
US11377438, Example 192
CID 146525662
US11377438, Example 171
CID 146525686
US11377438, Example 182
CID 146525763
US11377438, Example 41
CID 146525788
US11377438, Example 109
CID 146525810
US11377438, Example 20
CID 146525843
US11377438, Example 142
CID 146525882
N-[[6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121251319
N-[6-[3-(trifluoromethoxy)anilino]pyridin-2-yl]sulfonyl-2-(2,2,4-trimethylpyridin-1-yl)pyridine-3-carboxamide
CID 130203237

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide?
The IUPAC name of N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide (CID 146525671) is N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide is COc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(=O)(=O)NC(C)(C)C)c2)cc1Cl.
What is the InChIKey of N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide?
The InChIKey is HTYLWEONCKUGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N5O4S/c1-21(2,3)29-35(32,33)17-12-14(6-9-26-17)27-19(31)15-13-16(23)20(34-4)28-18(15)30-10-5-7-22(24,25)8-11-30/h6,9,12-13,29H,5,7-8,10-11H2,1-4H3,(H,26,27,31).
What are the key properties of N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide?
N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide has a molecular weight of 532.01 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylsulfamoyl)-4-pyridinyl]-5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 146525671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).