[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane

C19H20F2N4OS — CID 176573472

IUPAC[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=[S@](=O)(CC)c1cnc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C19H20F2N4OS/c1-2-27(22,26)14-10-15(17-9-13-5-3-4-6-16(13)24-17)18(23-11-14)25-8-7-19(20,21)12-25/h3-6,9-11,22,24H,2,7-8,12H2,1H3/t27-/m0/s1
InChIKeyXDLUPWPZJAXEJK-MHZLTWQESA-N
MW390.46 g/mol
LogP4.50
Rot. Bonds4

About [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane

[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane (PubChem CID 176573472) has the molecular formula C19H20F2N4OS and a molecular weight of 390.46 g/mol. Its IUPAC name is [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
PubChem CID176573472
Molecular FormulaC19H20F2N4OS
Molecular Weight390.46 g/mol
Exact Mass390.13
IUPAC Name[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=[S@](=O)(CC)c1cnc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C19H20F2N4OS/c1-2-27(22,26)14-10-15(17-9-13-5-3-4-6-16(13)24-17)18(23-11-14)25-8-7-19(20,21)12-25/h3-6,9-11,22,24H,2,7-8,12H2,1H3/t27-/m0/s1
InChIKeyXDLUPWPZJAXEJK-MHZLTWQESA-N
XLogP4.50
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573732
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
CID 176573691
N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide
CID 176573521
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
CID 168941105
2-[2-(3-fluoroazetidin-1-yl)-5-methyl-3-pyridinyl]-1H-indole
CID 176573759
6-(diethylamino)-5-(1H-indol-2-yl)-N,N-dimethylpyridine-3-sulfonamide
CID 168940545
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
2-[5-ethylsulfanyl-2-(2-methylazetidin-1-yl)-3-pyridinyl]-1H-indole
CID 176573922
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
CID 168941111
N-[2-(1H-indol-2-yl)phenyl]ethanesulfonamide
CID 3687205
1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol
CID 168940506

Frequently Asked Questions

What is the IUPAC name of [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
The IUPAC name of [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane (CID 176573472) is [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane.
What is the SMILES notation for [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
The canonical SMILES for [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane is [H]N=[S@](=O)(CC)c1cnc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
The InChIKey is XDLUPWPZJAXEJK-MHZLTWQESA-N. The full InChI is InChI=1S/C19H20F2N4OS/c1-2-27(22,26)14-10-15(17-9-13-5-3-4-6-16(13)24-17)18(23-11-14)25-8-7-19(20,21)12-25/h3-6,9-11,22,24H,2,7-8,12H2,1H3/t27-/m0/s1.
What are the key properties of [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane has a molecular weight of 390.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane is sourced from PubChem (CID 176573472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).