N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide

C30H29F2N5O5S — CID 134516422

IUPACN-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(NCc3ccc(OC)cc3OC)c3nnc(C)n3c2)c1
InChIInChI=1S/C30H29F2N5O5S/c1-5-43(38,39)36-22-8-11-27(42-28-10-7-21(31)13-25(28)32)24(14-22)20-12-26(30-35-34-18(2)37(30)17-20)33-16-19-6-9-23(40-3)15-29(19)41-4/h6-15,17,33,36H,5,16H2,1-4H3
InChIKeyQXMZOBNKQYYEIY-UHFFFAOYSA-N
MW609.66 g/mol
LogP6.17
Rot. Bonds11

About N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide (PubChem CID 134516422) has the molecular formula C30H29F2N5O5S and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
PubChem CID134516422
Molecular FormulaC30H29F2N5O5S
Molecular Weight609.66 g/mol
Exact Mass609.19
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(NCc3ccc(OC)cc3OC)c3nnc(C)n3c2)c1
InChIInChI=1S/C30H29F2N5O5S/c1-5-43(38,39)36-22-8-11-27(42-28-10-7-21(31)13-25(28)32)24(14-22)20-12-26(30-35-34-18(2)37(30)17-20)33-16-19-6-9-23(40-3)15-29(19)41-4/h6-15,17,33,36H,5,16H2,1-4H3
InChIKeyQXMZOBNKQYYEIY-UHFFFAOYSA-N
XLogP6.17
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide (CID 134516422) is N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(NCc3ccc(OC)cc3OC)c3nnc(C)n3c2)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide?
The InChIKey is QXMZOBNKQYYEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O5S/c1-5-43(38,39)36-22-8-11-27(42-28-10-7-21(31)13-25(28)32)24(14-22)20-12-26(30-35-34-18(2)37(30)17-20)33-16-19-6-9-23(40-3)15-29(19)41-4/h6-15,17,33,36H,5,16H2,1-4H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide has a molecular weight of 609.66 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 134516422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).