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

C21H17ClF3N5O2S — CID 130438487

IUPAC2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cnc(Cl)c(C)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H17ClF3N5O2S/c1-4-33(31,32)16-6-13(12-5-11(2)19(22)28-9-12)8-27-18(16)20-29-14-7-17(21(23,24)25)26-10-15(14)30(20)3/h5-10H,4H2,1-3H3
InChIKeyVRHSUXQCWCTDCO-UHFFFAOYSA-N
MW495.91 g/mol
LogP4.87
Rot. Bonds4

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

2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 130438487) has the molecular formula C21H17ClF3N5O2S and a molecular weight of 495.91 g/mol. Its IUPAC name is 2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID130438487
Molecular FormulaC21H17ClF3N5O2S
Molecular Weight495.91 g/mol
Exact Mass495.07
IUPAC Name2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cnc(Cl)c(C)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H17ClF3N5O2S/c1-4-33(31,32)16-6-13(12-5-11(2)19(22)28-9-12)8-27-18(16)20-29-14-7-17(21(23,24)25)26-10-15(14)30(20)3/h5-10H,4H2,1-3H3
InChIKeyVRHSUXQCWCTDCO-UHFFFAOYSA-N
XLogP4.87
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.91
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 130438487) is 2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2cnc(Cl)c(C)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is VRHSUXQCWCTDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2S/c1-4-33(31,32)16-6-13(12-5-11(2)19(22)28-9-12)8-27-18(16)20-29-14-7-17(21(23,24)25)26-10-15(14)30(20)3/h5-10H,4H2,1-3H3.
What are the key properties of 2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 495.91 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 130438487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).