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

C21H18F2N8O2S — CID 134455674

IUPACN-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1cc(Nc2cccc(C#N)n2)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C21H18F2N8O2S/c1-31(34(2,32)33)15-8-4-3-7-13(15)26-14-10-17(27-16-9-5-6-12(11-24)25-16)28-20-18(14)29-21(30-20)19(22)23/h3-10,19H,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyALTSDIKWRAJSHO-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.05
Rot. Bonds7

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

N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134455674) has the molecular formula C21H18F2N8O2S and a molecular weight of 484.49 g/mol. Its IUPAC name is N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID134455674
Molecular FormulaC21H18F2N8O2S
Molecular Weight484.49 g/mol
Exact Mass484.12
IUPAC NameN-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1cc(Nc2cccc(C#N)n2)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C21H18F2N8O2S/c1-31(34(2,32)33)15-8-4-3-7-13(15)26-14-10-17(27-16-9-5-6-12(11-24)25-16)28-20-18(14)29-21(30-20)19(22)23/h3-10,19H,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyALTSDIKWRAJSHO-UHFFFAOYSA-N
XLogP4.05
TPSA139.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134455674) is N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1Nc1cc(Nc2cccc(C#N)n2)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O.
What is the InChIKey of N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is ALTSDIKWRAJSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N8O2S/c1-31(34(2,32)33)15-8-4-3-7-13(15)26-14-10-17(27-16-9-5-6-12(11-24)25-16)28-20-18(14)29-21(30-20)19(22)23/h3-10,19H,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 484.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).