N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide

C22H22F2N4O4S — CID 118021861

IUPACN-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncc(Oc2ccc(F)cc2F)c(-c2cc(C)c(=O)n(CC3CC3)c2)n1
InChIInChI=1S/C22H22F2N4O4S/c1-3-33(30,31)27-22-25-10-19(32-18-7-6-16(23)9-17(18)24)20(26-22)15-8-13(2)21(29)28(12-15)11-14-4-5-14/h6-10,12,14H,3-5,11H2,1-2H3,(H,25,26,27)
InChIKeyRDQFLEIDENCMAE-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.86
Rot. Bonds8

About N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide

N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide (PubChem CID 118021861) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide
PubChem CID118021861
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC NameN-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncc(Oc2ccc(F)cc2F)c(-c2cc(C)c(=O)n(CC3CC3)c2)n1
InChIInChI=1S/C22H22F2N4O4S/c1-3-33(30,31)27-22-25-10-19(32-18-7-6-16(23)9-17(18)24)20(26-22)15-8-13(2)21(29)28(12-15)11-14-4-5-14/h6-10,12,14H,3-5,11H2,1-2H3,(H,25,26,27)
InChIKeyRDQFLEIDENCMAE-UHFFFAOYSA-N
XLogP3.86
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2,4-difluorophenoxy)-4-(6-methyl-7-oxofuro[2,3-c]pyridin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118021366
CID 160577285
CID 160577285
N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118022460
5-[5-(2,4-difluorophenoxy)-2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methoxy-1-methylpyridin-2-one
CID 147093073
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide
CID 134516559
N-[4-(2,4-difluorophenoxy)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]ethanesulfonamide
CID 134311471
N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide
CID 118027839
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 175720317
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide
CID 90019077
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[4-(2,4-difluorophenoxy)-5-(2,6-dimethyl-4-pyridinyl)-2-pyrazol-1-ylphenyl]ethanesulfonamide
CID 163214168
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-[1,3]oxazolo[5,4-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 118028184

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide (CID 118021861) is N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ncc(Oc2ccc(F)cc2F)c(-c2cc(C)c(=O)n(CC3CC3)c2)n1.
What is the InChIKey of N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide?
The InChIKey is RDQFLEIDENCMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-3-33(30,31)27-22-25-10-19(32-18-7-6-16(23)9-17(18)24)20(26-22)15-8-13(2)21(29)28(12-15)11-14-4-5-14/h6-10,12,14H,3-5,11H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide?
N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide has a molecular weight of 476.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 118021861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).