2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C21H16F5N5O3S — CID 130438524

IUPAC2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ncccc2OC(F)F)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H16F5N5O3S/c1-3-35(32,33)15-7-11(17-14(34-20(22)23)5-4-6-27-17)9-29-18(15)19-30-12-8-16(21(24,25)26)28-10-13(12)31(19)2/h4-10,20H,3H2,1-2H3
InChIKeyTWSRFBKYZJCZDH-UHFFFAOYSA-N
MW513.45 g/mol
LogP4.51
Rot. Bonds6

About 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 130438524) has the molecular formula C21H16F5N5O3S and a molecular weight of 513.45 g/mol. Its IUPAC name is 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID130438524
Molecular FormulaC21H16F5N5O3S
Molecular Weight513.45 g/mol
Exact Mass513.09
IUPAC Name2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ncccc2OC(F)F)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H16F5N5O3S/c1-3-35(32,33)15-7-11(17-14(34-20(22)23)5-4-6-27-17)9-29-18(15)19-30-12-8-16(21(24,25)26)28-10-13(12)31(19)2/h4-10,20H,3H2,1-2H3
InChIKeyTWSRFBKYZJCZDH-UHFFFAOYSA-N
XLogP4.51
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 130438524) is 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2ncccc2OC(F)F)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is TWSRFBKYZJCZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O3S/c1-3-35(32,33)15-7-11(17-14(34-20(22)23)5-4-6-27-17)9-29-18(15)19-30-12-8-16(21(24,25)26)28-10-13(12)31(19)2/h4-10,20H,3H2,1-2H3.
What are the key properties of 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 513.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(difluoromethoxy)-2-pyridinyl]-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 130438524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).