6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile

C22H16F3N5OS — CID 145128827

IUPAC6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile
SMILESCCSc1cc(-c2cccc(C#N)n2)cnc1C(=O)N1CCc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C22H16F3N5OS/c1-2-32-19-8-13(16-5-3-4-15(10-26)29-16)11-28-20(19)21(31)30-7-6-17-18(30)9-14(12-27-17)22(23,24)25/h3-5,8-9,11-12H,2,6-7H2,1H3
InChIKeyXMMNXTWYIBWIBV-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.74
Rot. Bonds4

About 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile

6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile (PubChem CID 145128827) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile
PubChem CID145128827
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile
SMILESCCSc1cc(-c2cccc(C#N)n2)cnc1C(=O)N1CCc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C22H16F3N5OS/c1-2-32-19-8-13(16-5-3-4-15(10-26)29-16)11-28-20(19)21(31)30-7-6-17-18(30)9-14(12-27-17)22(23,24)25/h3-5,8-9,11-12H,2,6-7H2,1H3
InChIKeyXMMNXTWYIBWIBV-UHFFFAOYSA-N
XLogP4.74
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile (CID 145128827) is 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile is CCSc1cc(-c2cccc(C#N)n2)cnc1C(=O)N1CCc2ncc(C(F)(F)F)cc21.
What is the InChIKey of 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile?
The InChIKey is XMMNXTWYIBWIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c1-2-32-19-8-13(16-5-3-4-15(10-26)29-16)11-28-20(19)21(31)30-7-6-17-18(30)9-14(12-27-17)22(23,24)25/h3-5,8-9,11-12H,2,6-7H2,1H3.
What are the key properties of 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile?
6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 455.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-ethylsulfanyl-6-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carbonyl]-3-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 145128827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).