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

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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).