N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C28H32F2N4O3S — CID 58873542

IUPACN-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(-c2ccc(F)cc2)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C28H32F2N4O3S/c1-19(21-9-14-26(24(30)17-21)33-38(2,36)37)28(35)31-18-22-10-13-25(20-7-11-23(29)12-8-20)32-27(22)34-15-5-3-4-6-16-34/h7-14,17,19,33H,3-6,15-16,18H2,1-2H3,(H,31,35)
InChIKeyNWKPWMHMALPWNF-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.20
Rot. Bonds8

About N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873542) has the molecular formula C28H32F2N4O3S and a molecular weight of 542.65 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873542
Molecular FormulaC28H32F2N4O3S
Molecular Weight542.65 g/mol
Exact Mass542.22
IUPAC NameN-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(-c2ccc(F)cc2)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C28H32F2N4O3S/c1-19(21-9-14-26(24(30)17-21)33-38(2,36)37)28(35)31-18-22-10-13-25(20-7-11-23(29)12-8-20)32-27(22)34-15-5-3-4-6-16-34/h7-14,17,19,33H,3-6,15-16,18H2,1-2H3,(H,31,35)
InChIKeyNWKPWMHMALPWNF-UHFFFAOYSA-N
XLogP5.20
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873542) is N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(-c2ccc(F)cc2)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is NWKPWMHMALPWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O3S/c1-19(21-9-14-26(24(30)17-21)33-38(2,36)37)28(35)31-18-22-10-13-25(20-7-11-23(29)12-8-20)32-27(22)34-15-5-3-4-6-16-34/h7-14,17,19,33H,3-6,15-16,18H2,1-2H3,(H,31,35).
What are the key properties of N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 542.65 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).