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

C32H38F2N6O5S — CID 176746755

IUPACtert-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
SMILESCc1c(-c2ccccn2)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H38F2N6O5S/c1-21-24(25-12-6-7-15-35-25)19-36-28(40-16-9-13-32(33,34)14-17-40)27(21)29(42)38-22-10-8-11-23(18-22)46(5,44)39-26(41)20-37-30(43)45-31(2,3)4/h6-8,10-12,15,18-19H,9,13-14,16-17,20H2,1-5H3,(H,37,43)(H,38,42)/t46-/m1/s1
InChIKeyRIEIUGDRYVLUDX-YACUFSJGSA-N
MW656.76 g/mol
LogP5.84
Rot. Bonds7

About 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

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 (PubChem CID 176746755) has the molecular formula C32H38F2N6O5S and a molecular weight of 656.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176746755
Molecular FormulaC32H38F2N6O5S
Molecular Weight656.76 g/mol
Exact Mass656.26
IUPAC Nametert-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
SMILESCc1c(-c2ccccn2)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H38F2N6O5S/c1-21-24(25-12-6-7-15-35-25)19-36-28(40-16-9-13-32(33,34)14-17-40)27(21)29(42)38-22-10-8-11-23(18-22)46(5,44)39-26(41)20-37-30(43)45-31(2,3)4/h6-8,10-12,15,18-19H,9,13-14,16-17,20H2,1-5H3,(H,37,43)(H,38,42)/t46-/m1/s1
InChIKeyRIEIUGDRYVLUDX-YACUFSJGSA-N
XLogP5.84
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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
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-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124866
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
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-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-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 170206779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccccn2)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is RIEIUGDRYVLUDX-YACUFSJGSA-N. The full InChI is InChI=1S/C32H38F2N6O5S/c1-21-24(25-12-6-7-15-35-25)19-36-28(40-16-9-13-32(33,34)14-17-40)27(21)29(42)38-22-10-8-11-23(18-22)46(5,44)39-26(41)20-37-30(43)45-31(2,3)4/h6-8,10-12,15,18-19H,9,13-14,16-17,20H2,1-5H3,(H,37,43)(H,38,42)/t46-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 656.76 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176746755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).