tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C25H33ClFN5O4S — CID 176746769

IUPACtert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCc1c(Cl)nnc(N2CCCC(C)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33ClFN5O4S/c1-16-19(21(30-29-20(16)26)32-13-8-11-25(5,27)12-14-32)22(33)28-17-9-7-10-18(15-17)37(6,35)31-23(34)36-24(2,3)4/h7,9-10,15H,8,11-14H2,1-6H3,(H,28,33)/t25?,37-/m1/s1
InChIKeyPRKHNRZKNUEKIB-QTYCTHJGSA-N
MW554.09 g/mol
LogP5.80
Rot. Bonds4

About tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 176746769) has the molecular formula C25H33ClFN5O4S and a molecular weight of 554.09 g/mol. Its IUPAC name is tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID176746769
Molecular FormulaC25H33ClFN5O4S
Molecular Weight554.09 g/mol
Exact Mass553.19
IUPAC Nametert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCc1c(Cl)nnc(N2CCCC(C)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33ClFN5O4S/c1-16-19(21(30-29-20(16)26)32-13-8-11-25(5,27)12-14-32)22(33)28-17-9-7-10-18(15-17)37(6,35)31-23(34)36-24(2,3)4/h7,9-10,15H,8,11-14H2,1-6H3,(H,28,33)/t25?,37-/m1/s1
InChIKeyPRKHNRZKNUEKIB-QTYCTHJGSA-N
XLogP5.80
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[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)-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124923
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-[[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
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
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-[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
CID 176694441
CID 176694441
tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124950
3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
CID 169124795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of 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) is tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is Cc1c(Cl)nnc(N2CCCC(C)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is PRKHNRZKNUEKIB-QTYCTHJGSA-N. The full InChI is InChI=1S/C25H33ClFN5O4S/c1-16-19(21(30-29-20(16)26)32-13-8-11-25(5,27)12-14-32)22(33)28-17-9-7-10-18(15-17)37(6,35)31-23(34)36-24(2,3)4/h7,9-10,15H,8,11-14H2,1-6H3,(H,28,33)/t25?,37-/m1/s1.
What are the key properties of tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 554.09 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 176746769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).