N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide

C30H34F2N10O3S — CID 134455852

IUPACN-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide
SMILESCc1ncc(Nc2cc(Nc3ccc(-c4cncn4C)cc3N(C)S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc1C
InChIInChI=1S/C30H34F2N10O3S/c1-17-18(2)35-25(15-34-17)37-24-13-21(27-29(38-24)42(30(39-27)28(31)32)26-8-6-7-11-45-26)36-20-10-9-19(23-14-33-16-40(23)3)12-22(20)41(4)46(5,43)44/h9-10,12-16,26,28H,6-8,11H2,1-5H3,(H2,35,36,37,38)
InChIKeyIZQZKFZBDLXZKX-UHFFFAOYSA-N
MW652.73 g/mol
LogP5.76
Rot. Bonds9

About N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide

N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide (PubChem CID 134455852) has the molecular formula C30H34F2N10O3S and a molecular weight of 652.73 g/mol. Its IUPAC name is N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide
PubChem CID134455852
Molecular FormulaC30H34F2N10O3S
Molecular Weight652.73 g/mol
Exact Mass652.25
IUPAC NameN-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide
SMILESCc1ncc(Nc2cc(Nc3ccc(-c4cncn4C)cc3N(C)S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc1C
InChIInChI=1S/C30H34F2N10O3S/c1-17-18(2)35-25(15-34-17)37-24-13-21(27-29(38-24)42(30(39-27)28(31)32)26-8-6-7-11-45-26)36-20-10-9-19(23-14-33-16-40(23)3)12-22(20)41(4)46(5,43)44/h9-10,12-16,26,28H,6-8,11H2,1-5H3,(H2,35,36,37,38)
InChIKeyIZQZKFZBDLXZKX-UHFFFAOYSA-N
XLogP5.76
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.73
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide (CID 134455852) is N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide is Cc1ncc(Nc2cc(Nc3ccc(-c4cncn4C)cc3N(C)S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc1C.
What is the InChIKey of N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is IZQZKFZBDLXZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N10O3S/c1-17-18(2)35-25(15-34-17)37-24-13-21(27-29(38-24)42(30(39-27)28(31)32)26-8-6-7-11-45-26)36-20-10-9-19(23-14-33-16-40(23)3)12-22(20)41(4)46(5,43)44/h9-10,12-16,26,28H,6-8,11H2,1-5H3,(H2,35,36,37,38).
What are the key properties of N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide?
N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 652.73 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).