2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen

C20H22F2N4O2S — CID 168941111

IUPAC2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
SMILESO=S(=O)(c1ccc(N2CCC(F)(F)C2)c(-c2cc3ncccc3[nH]2)c1)N1CCC1.[H][H]
InChIInChI=1S/C20H20F2N4O2S.H2/c21-20(22)6-10-25(13-20)19-5-4-14(29(27,28)26-8-2-9-26)11-15(19)17-12-18-16(24-17)3-1-7-23-18;/h1,3-5,7,11-12,24H,2,6,8-10,13H2;1H
InChIKeyUGPIHYQISQLENL-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.72
Rot. Bonds4

About 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen

2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen (PubChem CID 168941111) has the molecular formula C20H22F2N4O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen.

Molecular Properties

Compound Name2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
PubChem CID168941111
Molecular FormulaC20H22F2N4O2S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
SMILESO=S(=O)(c1ccc(N2CCC(F)(F)C2)c(-c2cc3ncccc3[nH]2)c1)N1CCC1.[H][H]
InChIInChI=1S/C20H20F2N4O2S.H2/c21-20(22)6-10-25(13-20)19-5-4-14(29(27,28)26-8-2-9-26)11-15(19)17-12-18-16(24-17)3-1-7-23-18;/h1,3-5,7,11-12,24H,2,6,8-10,13H2;1H
InChIKeyUGPIHYQISQLENL-UHFFFAOYSA-N
XLogP3.72
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen?
The IUPAC name of 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen (CID 168941111) is 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen.
What is the SMILES notation for 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen?
The canonical SMILES for 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen is O=S(=O)(c1ccc(N2CCC(F)(F)C2)c(-c2cc3ncccc3[nH]2)c1)N1CCC1.[H][H].
What is the InChIKey of 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen?
The InChIKey is UGPIHYQISQLENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S.H2/c21-20(22)6-10-25(13-20)19-5-4-14(29(27,28)26-8-2-9-26)11-15(19)17-12-18-16(24-17)3-1-7-23-18;/h1,3-5,7,11-12,24H,2,6,8-10,13H2;1H.
What are the key properties of 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen?
2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen has a molecular weight of 420.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen is sourced from PubChem (CID 168941111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).