2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

C26H23F4N3O2S — CID 168853864

IUPAC2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCn1cc(C(F)(F)F)cc2nc(-c3ncc(-c4ccc(C5CC5)cc4)cc3S(=O)(=O)CC)c(F)c1-2
InChIInChI=1S/C26H23F4N3O2S/c1-3-33-14-19(26(28,29)30)12-20-25(33)22(27)24(32-20)23-21(36(34,35)4-2)11-18(13-31-23)17-9-7-16(8-10-17)15-5-6-15/h7-15H,3-6H2,1-2H3
InChIKeyKNJWWGITLPDGPJ-UHFFFAOYSA-N
MW517.55 g/mol
LogP6.57
Rot. Bonds6

About 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (PubChem CID 168853864) has the molecular formula C26H23F4N3O2S and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
PubChem CID168853864
Molecular FormulaC26H23F4N3O2S
Molecular Weight517.55 g/mol
Exact Mass517.14
IUPAC Name2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCn1cc(C(F)(F)F)cc2nc(-c3ncc(-c4ccc(C5CC5)cc4)cc3S(=O)(=O)CC)c(F)c1-2
InChIInChI=1S/C26H23F4N3O2S/c1-3-33-14-19(26(28,29)30)12-20-25(33)22(27)24(32-20)23-21(36(34,35)4-2)11-18(13-31-23)17-9-7-16(8-10-17)15-5-6-15/h7-15H,3-6H2,1-2H3
InChIKeyKNJWWGITLPDGPJ-UHFFFAOYSA-N
XLogP6.57
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine with MolForge

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Related Compounds

2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
CID 167506540
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-ethyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 168853948
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
CID 167506556
6-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 167506554
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine
CID 167506667
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride
CID 167506965
2-[5-(5-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
CID 168853998
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
2-[3-ethylsulfonyl-5-(3-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 134560518
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 170647966

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (CID 168853864) is 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is CCn1cc(C(F)(F)F)cc2nc(-c3ncc(-c4ccc(C5CC5)cc4)cc3S(=O)(=O)CC)c(F)c1-2.
What is the InChIKey of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The InChIKey is KNJWWGITLPDGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O2S/c1-3-33-14-19(26(28,29)30)12-20-25(33)22(27)24(32-20)23-21(36(34,35)4-2)11-18(13-31-23)17-9-7-16(8-10-17)15-5-6-15/h7-15H,3-6H2,1-2H3.
What are the key properties of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine has a molecular weight of 517.55 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 168853864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).