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

C24H20F3N3O2S — CID 167506556

IUPAC2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1-c1cc2ncc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H20F3N3O2S/c1-2-33(31,32)22-9-17(16-7-5-15(6-8-16)14-3-4-14)12-29-23(22)21-11-19-20(30-21)10-18(13-28-19)24(25,26)27/h5-14,30H,2-4H2,1H3
InChIKeyNHPBOFGVNKAEAW-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.98
Rot. Bonds5

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

2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 167506556) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID167506556
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1-c1cc2ncc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H20F3N3O2S/c1-2-33(31,32)22-9-17(16-7-5-15(6-8-16)14-3-4-14)12-29-23(22)21-11-19-20(30-21)10-18(13-28-19)24(25,26)27/h5-14,30H,2-4H2,1H3
InChIKeyNHPBOFGVNKAEAW-UHFFFAOYSA-N
XLogP5.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine (CID 167506556) is 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine is CCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1-c1cc2ncc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is NHPBOFGVNKAEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-2-33(31,32)22-9-17(16-7-5-15(6-8-16)14-3-4-14)12-29-23(22)21-11-19-20(30-21)10-18(13-28-19)24(25,26)27/h5-14,30H,2-4H2,1H3.
What are the key properties of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 471.50 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 167506556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).