1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide

C21H22F2N6O3S — CID 53020740

IUPAC1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide
SMILESCCOc1ccc(Cn2c(CNS(=O)(=O)c3cnn(C(F)F)c3C)nc3cccnc32)cc1
InChIInChI=1S/C21H22F2N6O3S/c1-3-32-16-8-6-15(7-9-16)13-28-19(27-17-5-4-10-24-20(17)28)12-26-33(30,31)18-11-25-29(14(18)2)21(22)23/h4-11,21,26H,3,12-13H2,1-2H3
InChIKeyXJDXJXSGQOELRY-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.26
Rot. Bonds9

About 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide

1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide (PubChem CID 53020740) has the molecular formula C21H22F2N6O3S and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide
PubChem CID53020740
Molecular FormulaC21H22F2N6O3S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide
SMILESCCOc1ccc(Cn2c(CNS(=O)(=O)c3cnn(C(F)F)c3C)nc3cccnc32)cc1
InChIInChI=1S/C21H22F2N6O3S/c1-3-32-16-8-6-15(7-9-16)13-28-19(27-17-5-4-10-24-20(17)28)12-26-33(30,31)18-11-25-29(14(18)2)21(22)23/h4-11,21,26H,3,12-13H2,1-2H3
InChIKeyXJDXJXSGQOELRY-UHFFFAOYSA-N
XLogP3.26
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]benzenesulfonamide
CID 53020666
N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 53021069
N-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 53022402
4-methoxy-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzenesulfonamide
CID 53021048
N-[(3-ethylimidazo[4,5-b]pyridin-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 53021036
N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide
CID 53022613
N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]thiophene-2-sulfonamide
CID 53022404
4-methoxy-N-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]benzenesulfonamide
CID 53021057
N-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 53020746
4-chloro-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzenesulfonamide
CID 53021046
3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-propylimidazo[4,5-b]pyridine
CID 145133101
5-chloro-N-[(3-ethylimidazo[4,5-b]pyridin-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 53022471

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide (CID 53020740) is 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide is CCOc1ccc(Cn2c(CNS(=O)(=O)c3cnn(C(F)F)c3C)nc3cccnc32)cc1.
What is the InChIKey of 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide?
The InChIKey is XJDXJXSGQOELRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3S/c1-3-32-16-8-6-15(7-9-16)13-28-19(27-17-5-4-10-24-20(17)28)12-26-33(30,31)18-11-25-29(14(18)2)21(22)23/h4-11,21,26H,3,12-13H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide has a molecular weight of 476.51 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[[3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 53020740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).