4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

C17H16F5N3S — CID 167506663

IUPAC4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCSC1=CCCN=C1c1cc2n(CC(F)F)cc(C(F)(F)F)cc-2n1
InChIInChI=1S/C17H16F5N3S/c1-2-26-14-4-3-5-23-16(14)12-7-13-11(24-12)6-10(17(20,21)22)8-25(13)9-15(18)19/h4,6-8,15H,2-3,5,9H2,1H3
InChIKeyUVDAWJUAVDDKFN-UHFFFAOYSA-N
MW389.39 g/mol
LogP5.10
Rot. Bonds5

About 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (PubChem CID 167506663) has the molecular formula C17H16F5N3S and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
PubChem CID167506663
Molecular FormulaC17H16F5N3S
Molecular Weight389.39 g/mol
Exact Mass389.10
IUPAC Name4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCSC1=CCCN=C1c1cc2n(CC(F)F)cc(C(F)(F)F)cc-2n1
InChIInChI=1S/C17H16F5N3S/c1-2-26-14-4-3-5-23-16(14)12-7-13-11(24-12)6-10(17(20,21)22)8-25(13)9-15(18)19/h4,6-8,15H,2-3,5,9H2,1H3
InChIKeyUVDAWJUAVDDKFN-UHFFFAOYSA-N
XLogP5.10
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (CID 167506663) is 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is CCSC1=CCCN=C1c1cc2n(CC(F)F)cc(C(F)(F)F)cc-2n1.
What is the InChIKey of 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The InChIKey is UVDAWJUAVDDKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3S/c1-2-26-14-4-3-5-23-16(14)12-7-13-11(24-12)6-10(17(20,21)22)8-25(13)9-15(18)19/h4,6-8,15H,2-3,5,9H2,1H3.
What are the key properties of 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine has a molecular weight of 389.39 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-2-(5-ethylsulfanyl-2,3-dihydropyridin-6-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 167506663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).