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

C30H34F3N5O4S — CID 169124361

IUPACtert-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
SMILESCc1c(-c2ccc(F)cn2)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc(S(C)(=O)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H34F3N5O4S/c1-19-23(24-11-10-20(31)17-34-24)18-35-26(38-14-7-12-30(32,33)13-15-38)25(19)27(39)36-21-8-6-9-22(16-21)43(5,41)37-28(40)42-29(2,3)4/h6,8-11,16-18H,7,12-15H2,1-5H3,(H,36,39)
InChIKeyKTBQNICNRUSQDQ-UHFFFAOYSA-N
MW617.69 g/mol
LogP6.86
Rot. Bonds5

About 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

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 (PubChem CID 169124361) has the molecular formula C30H34F3N5O4S and a molecular weight of 617.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169124361
Molecular FormulaC30H34F3N5O4S
Molecular Weight617.69 g/mol
Exact Mass617.23
IUPAC Nametert-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
SMILESCc1c(-c2ccc(F)cn2)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc(S(C)(=O)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H34F3N5O4S/c1-19-23(24-11-10-20(31)17-34-24)18-35-26(38-14-7-12-30(32,33)13-15-38)25(19)27(39)36-21-8-6-9-22(16-21)43(5,41)37-28(40)42-29(2,3)4/h6,8-11,16-18H,7,12-15H2,1-5H3,(H,36,39)
InChIKeyKTBQNICNRUSQDQ-UHFFFAOYSA-N
XLogP6.86
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 176746769
2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
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-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124279
tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate
CID 169123803
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccc(F)cn2)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-(5-fluoro-2-pyridinyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is KTBQNICNRUSQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O4S/c1-19-23(24-11-10-20(31)17-34-24)18-35-26(38-14-7-12-30(32,33)13-15-38)25(19)27(39)36-21-8-6-9-22(16-21)43(5,41)37-28(40)42-29(2,3)4/h6,8-11,16-18H,7,12-15H2,1-5H3,(H,36,39).
What are the key properties of 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?
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 has a molecular weight of 617.69 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169124361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).