N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide

C26H28F3N7O3S — CID 134455790

IUPACN-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide
SMILESCc1nc2c(Nc3ccccc3N(C)S(C)(=O)=O)cc(Nc3cccc(C(F)(F)F)n3)nc2n1C1CCCCO1
InChIInChI=1S/C26H28F3N7O3S/c1-16-30-24-18(31-17-9-4-5-10-19(17)35(2)40(3,37)38)15-22(33-21-12-8-11-20(32-21)26(27,28)29)34-25(24)36(16)23-13-6-7-14-39-23/h4-5,8-12,15,23H,6-7,13-14H2,1-3H3,(H2,31,32,33,34)
InChIKeyHJDFGPWKHOVFFV-UHFFFAOYSA-N
MW575.62 g/mol
LogP5.74
Rot. Bonds7

About N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide

N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide (PubChem CID 134455790) has the molecular formula C26H28F3N7O3S and a molecular weight of 575.62 g/mol. Its IUPAC name is N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide
PubChem CID134455790
Molecular FormulaC26H28F3N7O3S
Molecular Weight575.62 g/mol
Exact Mass575.19
IUPAC NameN-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide
SMILESCc1nc2c(Nc3ccccc3N(C)S(C)(=O)=O)cc(Nc3cccc(C(F)(F)F)n3)nc2n1C1CCCCO1
InChIInChI=1S/C26H28F3N7O3S/c1-16-30-24-18(31-17-9-4-5-10-19(17)35(2)40(3,37)38)15-22(33-21-12-8-11-20(32-21)26(27,28)29)34-25(24)36(16)23-13-6-7-14-39-23/h4-5,8-12,15,23H,6-7,13-14H2,1-3H3,(H2,31,32,33,34)
InChIKeyHJDFGPWKHOVFFV-UHFFFAOYSA-N
XLogP5.74
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

2-(Difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-amine
CID 22036837
2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 58328022
4-(1H-benzo[d]imidazol-1-yl)-N-(1-(1-methyl-4-(methylsulfonyl)piperazin-2-yl)ethyl)pyrimidin-2-amine
CID 20703632
4-[2-[2-(Difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]morpholine
CID 22036876
2-(difluoromethyl)-1-[4-[4-(methylsulfonyl)-1-piperazinyl]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole
CID 46917423
N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 57399682
N-methyl-N-[2-[[2-methyl-5-[[6-(trifluoromethyl)pyridin-2-yl]amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide
CID 134455483
N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 134455570
N-[2-[[5-[(6-cyanopyridin-2-yl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 134455674
N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)pyridin-2-yl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 134456314
N-[2-[[2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyridin-2-yl]amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 134456366
N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 134456549

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide (CID 134455790) is N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide is Cc1nc2c(Nc3ccccc3N(C)S(C)(=O)=O)cc(Nc3cccc(C(F)(F)F)n3)nc2n1C1CCCCO1.
What is the InChIKey of N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide?
The InChIKey is HJDFGPWKHOVFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3S/c1-16-30-24-18(31-17-9-4-5-10-19(17)35(2)40(3,37)38)15-22(33-21-12-8-11-20(32-21)26(27,28)29)34-25(24)36(16)23-13-6-7-14-39-23/h4-5,8-12,15,23H,6-7,13-14H2,1-3H3,(H2,31,32,33,34).
What are the key properties of N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide?
N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide has a molecular weight of 575.62 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[2-methyl-3-(oxan-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 134455790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).