N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

C20H20F2N8O2S — CID 134456312

IUPACN-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCc1ccc(Nc2cc(Nc3ccccc3N(C)S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nn1
InChIInChI=1S/C20H20F2N8O2S/c1-11-8-9-15(29-28-11)24-16-10-13(17-19(25-16)27-20(26-17)18(21)22)23-12-6-4-5-7-14(12)30(2)33(3,31)32/h4-10,18H,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyVYDTUAGXAFUCHW-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.88
Rot. Bonds7

About N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134456312) has the molecular formula C20H20F2N8O2S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID134456312
Molecular FormulaC20H20F2N8O2S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC NameN-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCc1ccc(Nc2cc(Nc3ccccc3N(C)S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nn1
InChIInChI=1S/C20H20F2N8O2S/c1-11-8-9-15(29-28-11)24-16-10-13(17-19(25-16)27-20(26-17)18(21)22)23-12-6-4-5-7-14(12)30(2)33(3,31)32/h4-10,18H,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyVYDTUAGXAFUCHW-UHFFFAOYSA-N
XLogP3.88
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134456312) is N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is Cc1ccc(Nc2cc(Nc3ccccc3N(C)S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nn1.
What is the InChIKey of N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is VYDTUAGXAFUCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O2S/c1-11-8-9-15(29-28-11)24-16-10-13(17-19(25-16)27-20(26-17)18(21)22)23-12-6-4-5-7-14(12)30(2)33(3,31)32/h4-10,18H,1-3H3,(H3,23,24,25,26,27,29).
What are the key properties of N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 474.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134456312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).