N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide

C24H29ClF3N3O3S — CID 161062741

IUPACN-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC(C(=O)CCc1ccc(C(F)(F)Cl)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H29ClF3N3O3S/c1-16(18-7-10-20(19(26)15-18)30-35(2,33)34)21(32)11-8-17-9-12-22(24(25,27)28)29-23(17)31-13-5-3-4-6-14-31/h7,9-10,12,15-16,30H,3-6,8,11,13-14H2,1-2H3
InChIKeyUDPKIBGQMIBFMS-UHFFFAOYSA-N
MW532.03 g/mol
LogP5.57
Rot. Bonds9

About N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide

N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 161062741) has the molecular formula C24H29ClF3N3O3S and a molecular weight of 532.03 g/mol. Its IUPAC name is N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID161062741
Molecular FormulaC24H29ClF3N3O3S
Molecular Weight532.03 g/mol
Exact Mass531.16
IUPAC NameN-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC(C(=O)CCc1ccc(C(F)(F)Cl)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H29ClF3N3O3S/c1-16(18-7-10-20(19(26)15-18)30-35(2,33)34)21(32)11-8-17-9-12-22(24(25,27)28)29-23(17)31-13-5-3-4-6-14-31/h7,9-10,12,15-16,30H,3-6,8,11,13-14H2,1-2H3
InChIKeyUDPKIBGQMIBFMS-UHFFFAOYSA-N
XLogP5.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 147465919
N-[2-fluoro-4-[5-[2-(4-methoxypiperidin-1-yl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 161021654
3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 160947970
N-[(6-cyclopropyl-2-piperidin-1-yl-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 118730333
N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873542
N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159338395
2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
CID 158609843
(E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87571993
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]methyl]propanamide
CID 58873411
4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 158609842
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
CID 58873531
N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159929546

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide (CID 161062741) is N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide is CC(C(=O)CCc1ccc(C(F)(F)Cl)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is UDPKIBGQMIBFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O3S/c1-16(18-7-10-20(19(26)15-18)30-35(2,33)34)21(32)11-8-17-9-12-22(24(25,27)28)29-23(17)31-13-5-3-4-6-14-31/h7,9-10,12,15-16,30H,3-6,8,11,13-14H2,1-2H3.
What are the key properties of N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 532.03 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 161062741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).