[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane

C22H22F2N6OS — CID 176573732

IUPAC[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1ccc(N2CCC(F)(F)C2)c(-c2cc3cc(-c4cn[nH]n4)ccc3[nH]2)c1
InChIInChI=1S/C22H22F2N6OS/c1-2-32(25,31)16-4-6-21(30-8-7-22(23,24)13-30)17(11-16)19-10-15-9-14(3-5-18(15)27-19)20-12-26-29-28-20/h3-6,9-12,25,27H,2,7-8,13H2,1H3,(H,26,28,29)
InChIKeyHSOWJJFBLCIQQO-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.89
Rot. Bonds5

About [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane

[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane (PubChem CID 176573732) has the molecular formula C22H22F2N6OS and a molecular weight of 456.52 g/mol. Its IUPAC name is [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
PubChem CID176573732
Molecular FormulaC22H22F2N6OS
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1ccc(N2CCC(F)(F)C2)c(-c2cc3cc(-c4cn[nH]n4)ccc3[nH]2)c1
InChIInChI=1S/C22H22F2N6OS/c1-2-32(25,31)16-4-6-21(30-8-7-22(23,24)13-30)17(11-16)19-10-15-9-14(3-5-18(15)27-19)20-12-26-29-28-20/h3-6,9-12,25,27H,2,7-8,13H2,1H3,(H,26,28,29)
InChIKeyHSOWJJFBLCIQQO-UHFFFAOYSA-N
XLogP4.89
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 176573619
CID 176573619
[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573472
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-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
CID 168941111
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline
CID 165416493
2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide
CID 168941041
imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane
CID 176573892
[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone
CID 168940308
[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 168941009

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane?
The IUPAC name of [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane (CID 176573732) is [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane.
What is the SMILES notation for [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane?
The canonical SMILES for [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane is [H]N=S(=O)(CC)c1ccc(N2CCC(F)(F)C2)c(-c2cc3cc(-c4cn[nH]n4)ccc3[nH]2)c1.
What is the InChIKey of [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane?
The InChIKey is HSOWJJFBLCIQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6OS/c1-2-32(25,31)16-4-6-21(30-8-7-22(23,24)13-30)17(11-16)19-10-15-9-14(3-5-18(15)27-19)20-12-26-29-28-20/h3-6,9-12,25,27H,2,7-8,13H2,1H3,(H,26,28,29).
What are the key properties of [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane?
[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane has a molecular weight of 456.52 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane is sourced from PubChem (CID 176573732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).