N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide

C20H22F3N5O3S2 — CID 146403236

IUPACN-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide
SMILESCCS(CC)=NC(=O)c1cnc(-c2nc3cc(C(F)(F)F)ncc3n2C)c(S(=O)(=O)CC)c1
InChIInChI=1S/C20H22F3N5O3S2/c1-5-32(6-2)27-19(29)12-8-15(33(30,31)7-3)17(25-10-12)18-26-13-9-16(20(21,22)23)24-11-14(13)28(18)4/h8-11H,5-7H2,1-4H3
InChIKeyCKNRFHQIZQGLKU-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.82
Rot. Bonds6

About N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide

N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide (PubChem CID 146403236) has the molecular formula C20H22F3N5O3S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide
PubChem CID146403236
Molecular FormulaC20H22F3N5O3S2
Molecular Weight501.56 g/mol
Exact Mass501.11
IUPAC NameN-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide
SMILESCCS(CC)=NC(=O)c1cnc(-c2nc3cc(C(F)(F)F)ncc3n2C)c(S(=O)(=O)CC)c1
InChIInChI=1S/C20H22F3N5O3S2/c1-5-32(6-2)27-19(29)12-8-15(33(30,31)7-3)17(25-10-12)18-26-13-9-16(20(21,22)23)24-11-14(13)28(18)4/h8-11H,5-7H2,1-4H3
InChIKeyCKNRFHQIZQGLKU-UHFFFAOYSA-N
XLogP3.82
TPSA107.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide (CID 146403236) is N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide is CCS(CC)=NC(=O)c1cnc(-c2nc3cc(C(F)(F)F)ncc3n2C)c(S(=O)(=O)CC)c1.
What is the InChIKey of N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide?
The InChIKey is CKNRFHQIZQGLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3S2/c1-5-32(6-2)27-19(29)12-8-15(33(30,31)7-3)17(25-10-12)18-26-13-9-16(20(21,22)23)24-11-14(13)28(18)4/h8-11H,5-7H2,1-4H3.
What are the key properties of N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide?
N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146403236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).