N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide

C20H22F3N5O3S2 — CID 142621048

IUPACN-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCCS(=O)(=O)c1cc(N(C)C(=O)CCSC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C20H22F3N5O3S2/c1-5-33(30,31)15-8-12(27(2)17(29)6-7-32-4)10-25-18(15)19-26-13-9-16(20(21,22)23)24-11-14(13)28(19)3/h8-11H,5-7H2,1-4H3
InChIKeyQJVGSTHQHHCHHR-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.56
Rot. Bonds7

About N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide

N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 142621048) has the molecular formula C20H22F3N5O3S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID142621048
Molecular FormulaC20H22F3N5O3S2
Molecular Weight501.56 g/mol
Exact Mass501.11
IUPAC NameN-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCCS(=O)(=O)c1cc(N(C)C(=O)CCSC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C20H22F3N5O3S2/c1-5-33(30,31)15-8-12(27(2)17(29)6-7-32-4)10-25-18(15)19-26-13-9-16(20(21,22)23)24-11-14(13)28(19)3/h8-11H,5-7H2,1-4H3
InChIKeyQJVGSTHQHHCHHR-UHFFFAOYSA-N
XLogP3.56
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide (CID 142621048) is N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide is CCS(=O)(=O)c1cc(N(C)C(=O)CCSC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide?
The InChIKey is QJVGSTHQHHCHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3S2/c1-5-33(30,31)15-8-12(27(2)17(29)6-7-32-4)10-25-18(15)19-26-13-9-16(20(21,22)23)24-11-14(13)28(19)3/h8-11H,5-7H2,1-4H3.
What are the key properties of N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide?
N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 501.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 142621048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).