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4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

C26H20F8N4O2S — CID 167506559

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cccc(C3(C(F)(F)F)CC3)n2)cnc1-c1cc2n(CC(F)F)cc(C(F)(F)F)cc-2n1
InChIInChI=1S/C26H20F8N4O2S/c1-2-41(39,40)20-8-14(16-4-3-5-21(37-16)24(6-7-24)26(32,33)34)11-35-23(20)18-10-19-17(36-18)9-15(25(29,30)31)12-38(19)13-22(27)28/h3-5,8-12,22H,2,6-7,13H2,1H3
InChIKeyPYGYTYZLLFCMHC-UHFFFAOYSA-N
MW604.52 g/mol
LogP6.78
Rot. Bonds7

About 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (PubChem CID 167506559) has the molecular formula C26H20F8N4O2S and a molecular weight of 604.52 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
PubChem CID167506559
Molecular FormulaC26H20F8N4O2S
Molecular Weight604.52 g/mol
Exact Mass604.12
IUPAC Name4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cccc(C3(C(F)(F)F)CC3)n2)cnc1-c1cc2n(CC(F)F)cc(C(F)(F)F)cc-2n1
InChIInChI=1S/C26H20F8N4O2S/c1-2-41(39,40)20-8-14(16-4-3-5-21(37-16)24(6-7-24)26(32,33)34)11-35-23(20)18-10-19-17(36-18)9-15(25(29,30)31)12-38(19)13-22(27)28/h3-5,8-12,22H,2,6-7,13H2,1H3
InChIKeyPYGYTYZLLFCMHC-UHFFFAOYSA-N
XLogP6.78
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.52
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (CID 167506559) is 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is CCS(=O)(=O)c1cc(-c2cccc(C3(C(F)(F)F)CC3)n2)cnc1-c1cc2n(CC(F)F)cc(C(F)(F)F)cc-2n1.
What is the InChIKey of 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The InChIKey is PYGYTYZLLFCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F8N4O2S/c1-2-41(39,40)20-8-14(16-4-3-5-21(37-16)24(6-7-24)26(32,33)34)11-35-23(20)18-10-19-17(36-18)9-15(25(29,30)31)12-38(19)13-22(27)28/h3-5,8-12,22H,2,6-7,13H2,1H3.
What are the key properties of 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine has a molecular weight of 604.52 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 167506559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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