tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C31H34F4N4O4S — CID 169124866

IUPACtert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCc1c(-c2ccc(F)c(F)c2)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H34F4N4O4S/c1-19-23(20-10-11-24(32)25(33)16-20)18-36-27(39-14-7-12-31(34,35)13-15-39)26(19)28(40)37-21-8-6-9-22(17-21)44(5,42)38-29(41)43-30(2,3)4/h6,8-11,16-18H,7,12-15H2,1-5H3,(H,37,40)/t44-/m1/s1
InChIKeyZXEMEPZOGDPCDF-USYZEHPZSA-N
MW634.70 g/mol
LogP7.60
Rot. Bonds5

About tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 169124866) has the molecular formula C31H34F4N4O4S and a molecular weight of 634.70 g/mol. Its IUPAC name is tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID169124866
Molecular FormulaC31H34F4N4O4S
Molecular Weight634.70 g/mol
Exact Mass634.22
IUPAC Nametert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCc1c(-c2ccc(F)c(F)c2)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H34F4N4O4S/c1-19-23(20-10-11-24(32)25(33)16-20)18-36-27(39-14-7-12-31(34,35)13-15-39)26(19)28(40)37-21-8-6-9-22(17-21)44(5,42)38-29(41)43-30(2,3)4/h6,8-11,16-18H,7,12-15H2,1-5H3,(H,37,40)/t44-/m1/s1
InChIKeyZXEMEPZOGDPCDF-USYZEHPZSA-N
XLogP7.60
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge

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Related Compounds

tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124887
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(5-fluoro-2-pyridinyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124361
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124418
tert-butyl N-[2-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-pyridin-2-ylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate
CID 176746755
2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 176746769
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124053
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124923
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124279
2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen
CID 176694721
2-(4,4-difluoroazepan-1-yl)-5-[4-(difluoromethyl)phenyl]-4-methyl-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169124056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 169124866) is tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is Cc1c(-c2ccc(F)c(F)c2)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is ZXEMEPZOGDPCDF-USYZEHPZSA-N. The full InChI is InChI=1S/C31H34F4N4O4S/c1-19-23(20-10-11-24(32)25(33)16-20)18-36-27(39-14-7-12-31(34,35)13-15-39)26(19)28(40)37-21-8-6-9-22(17-21)44(5,42)38-29(41)43-30(2,3)4/h6,8-11,16-18H,7,12-15H2,1-5H3,(H,37,40)/t44-/m1/s1.
What are the key properties of tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 634.70 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 169124866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).