N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C21H18F4N6O2S — CID 71277578

IUPACN-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1c(C(F)(F)F)cnc2nc(-c3ccc(F)cc3)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C21H18F4N6O2S/c1-31(34(2,32)33)20-13(4-3-9-26-20)10-27-16-15(21(23,24)25)11-28-19-17(16)29-18(30-19)12-5-7-14(22)8-6-12/h3-9,11H,10H2,1-2H3,(H2,27,28,29,30)
InChIKeyQFOLECLBPGWVBV-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.19
Rot. Bonds6

About N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 71277578) has the molecular formula C21H18F4N6O2S and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID71277578
Molecular FormulaC21H18F4N6O2S
Molecular Weight494.47 g/mol
Exact Mass494.11
IUPAC NameN-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1c(C(F)(F)F)cnc2nc(-c3ccc(F)cc3)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C21H18F4N6O2S/c1-31(34(2,32)33)20-13(4-3-9-26-20)10-27-16-15(21(23,24)25)11-28-19-17(16)29-18(30-19)12-5-7-14(22)8-6-12/h3-9,11H,10H2,1-2H3,(H2,27,28,29,30)
InChIKeyQFOLECLBPGWVBV-UHFFFAOYSA-N
XLogP4.19
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 71277578) is N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1c(C(F)(F)F)cnc2nc(-c3ccc(F)cc3)[nH]c12)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is QFOLECLBPGWVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2S/c1-31(34(2,32)33)20-13(4-3-9-26-20)10-27-16-15(21(23,24)25)11-28-19-17(16)29-18(30-19)12-5-7-14(22)8-6-12/h3-9,11H,10H2,1-2H3,(H2,27,28,29,30).
What are the key properties of N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 494.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(4-fluorophenyl)-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71277578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).