N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C20H13ClF4N6O4S — CID 170437530

IUPACN-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2cc(C(F)F)c3nc(N)ncc3c2=O)c1F
InChIInChI=1S/C20H13ClF4N6O4S/c1-35-18-13(4-8(21)5-27-18)36(33,34)30-12-3-2-11(22)16(14(12)23)31-7-10(17(24)25)15-9(19(31)32)6-28-20(26)29-15/h2-7,17,30H,1H3,(H2,26,28,29)
InChIKeySVNJAIFTVLEHHC-UHFFFAOYSA-N
MW544.87 g/mol
LogP3.44
Rot. Bonds6

About N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 170437530) has the molecular formula C20H13ClF4N6O4S and a molecular weight of 544.87 g/mol. Its IUPAC name is N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID170437530
Molecular FormulaC20H13ClF4N6O4S
Molecular Weight544.87 g/mol
Exact Mass544.03
IUPAC NameN-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2cc(C(F)F)c3nc(N)ncc3c2=O)c1F
InChIInChI=1S/C20H13ClF4N6O4S/c1-35-18-13(4-8(21)5-27-18)36(33,34)30-12-3-2-11(22)16(14(12)23)31-7-10(17(24)25)15-9(19(31)32)6-28-20(26)29-15/h2-7,17,30H,1H3,(H2,26,28,29)
InChIKeySVNJAIFTVLEHHC-UHFFFAOYSA-N
XLogP3.44
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.87
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide with MolForge

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Related Compounds

N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide
CID 170437533
[2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate
CID 170445225
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302
N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 177211869
3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide
CID 170356783
N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164593971
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164934668
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167250860
5-chloro-N-[2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 171465893
5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593347
5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 156832891
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 164594009

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 170437530) is N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2cc(C(F)F)c3nc(N)ncc3c2=O)c1F.
What is the InChIKey of N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is SVNJAIFTVLEHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N6O4S/c1-35-18-13(4-8(21)5-27-18)36(33,34)30-12-3-2-11(22)16(14(12)23)31-7-10(17(24)25)15-9(19(31)32)6-28-20(26)29-15/h2-7,17,30H,1H3,(H2,26,28,29).
What are the key properties of N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 544.87 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).