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

C24H18F3N5O2S — CID 130438492

IUPAC4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline
SMILESCCS(=O)(=O)c1cc(-c2cncc3ccccc23)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C24H18F3N5O2S/c1-3-35(33,34)20-8-15(17-12-28-10-14-6-4-5-7-16(14)17)11-30-22(20)23-31-18-9-21(24(25,26)27)29-13-19(18)32(23)2/h4-13H,3H2,1-2H3
InChIKeyBQMAYTUIPJNTLW-UHFFFAOYSA-N
MW497.50 g/mol
LogP5.06
Rot. Bonds4

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

4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline (PubChem CID 130438492) has the molecular formula C24H18F3N5O2S and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline.

Molecular Properties

Compound Name4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline
PubChem CID130438492
Molecular FormulaC24H18F3N5O2S
Molecular Weight497.50 g/mol
Exact Mass497.11
IUPAC Name4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline
SMILESCCS(=O)(=O)c1cc(-c2cncc3ccccc23)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C24H18F3N5O2S/c1-3-35(33,34)20-8-15(17-12-28-10-14-6-4-5-7-16(14)17)11-30-22(20)23-31-18-9-21(24(25,26)27)29-13-19(18)32(23)2/h4-13H,3H2,1-2H3
InChIKeyBQMAYTUIPJNTLW-UHFFFAOYSA-N
XLogP5.06
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline?
The IUPAC name of 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline (CID 130438492) is 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline.
What is the SMILES notation for 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline?
The canonical SMILES for 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline is CCS(=O)(=O)c1cc(-c2cncc3ccccc23)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline?
The InChIKey is BQMAYTUIPJNTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2S/c1-3-35(33,34)20-8-15(17-12-28-10-14-6-4-5-7-16(14)17)11-30-22(20)23-31-18-9-21(24(25,26)27)29-13-19(18)32(23)2/h4-13H,3H2,1-2H3.
What are the key properties of 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline?
4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline has a molecular weight of 497.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]isoquinoline is sourced from PubChem (CID 130438492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).