ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine

C39H44F4N8O2S2 — CID 143949709

IUPACethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine
SMILESCC.NC1CCN(c2cn(S(=O)c3cccc(C(F)(F)F)c3)c3cccnc23)CC1.NC1CCN(c2cn(S(=O)c3cccc(F)c3)c3cccnc23)CC1
InChIInChI=1S/C19H19F3N4OS.C18H19FN4OS.C2H6/c20-19(21,22)13-3-1-4-15(11-13)28(27)26-12-17(18-16(26)5-2-8-24-18)25-9-6-14(23)7-10-25;19-13-3-1-4-15(11-13)25(24)23-12-17(18-16(23)5-2-8-21-18)22-9-6-14(20)7-10-22;1-2/h1-5,8,11-12,14H,6-7,9-10,23H2;1-5,8,11-12,14H,6-7,9-10,20H2;1-2H3
InChIKeyPUSMUQZWYUQEKS-UHFFFAOYSA-N
MW796.96 g/mol
LogP7.25
Rot. Bonds6

About ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine

ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine (PubChem CID 143949709) has the molecular formula C39H44F4N8O2S2 and a molecular weight of 796.96 g/mol. Its IUPAC name is ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine.

Molecular Properties

Compound Nameethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine
PubChem CID143949709
Molecular FormulaC39H44F4N8O2S2
Molecular Weight796.96 g/mol
Exact Mass796.30
IUPAC Nameethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine
SMILESCC.NC1CCN(c2cn(S(=O)c3cccc(C(F)(F)F)c3)c3cccnc23)CC1.NC1CCN(c2cn(S(=O)c3cccc(F)c3)c3cccnc23)CC1
InChIInChI=1S/C19H19F3N4OS.C18H19FN4OS.C2H6/c20-19(21,22)13-3-1-4-15(11-13)28(27)26-12-17(18-16(26)5-2-8-24-18)25-9-6-14(23)7-10-25;19-13-3-1-4-15(11-13)25(24)23-12-17(18-16(23)5-2-8-21-18)22-9-6-14(20)7-10-22;1-2/h1-5,8,11-12,14H,6-7,9-10,23H2;1-5,8,11-12,14H,6-7,9-10,20H2;1-2H3
InChIKeyPUSMUQZWYUQEKS-UHFFFAOYSA-N
XLogP7.25
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.96
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine with MolForge

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Related Compounds

(Z)-3-(1-(4-amino-2-fluorobut-2-en-1-yl)-6-fluoro-2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide
CID 130302805
(3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine
CID 92566890
N-(2,4-difluorophenyl)-5-[8-(4-methyl-1-piperazinyl)-1,5-naphthyridin-2-yl]-3-pyridinesulfonamide
CID 25123257
2-Fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
CID 25191112
3-Piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine
CID 25191365
1-[1-[3-(Trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine
CID 46186703
1-(4-Fluoro-3-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine
CID 57613575
3-Piperazin-1-yl-1-[5-(trifluoromethyl)pyridin-2-yl]sulfonylpyrrolo[3,2-b]pyridine
CID 57613579
1-(2-Fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine
CID 57613630
6-(3-cyano-6-methyl-1-pyridin-3-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66735199
6-(3-cyano-6-methyl-1-pyridin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66735388
6-(3-cyano-6-methyl-1-pyridin-3-ylpyrrolo[3,2-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 77182105

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine?
The IUPAC name of ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine (CID 143949709) is ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine.
What is the SMILES notation for ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine?
The canonical SMILES for ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine is CC.NC1CCN(c2cn(S(=O)c3cccc(C(F)(F)F)c3)c3cccnc23)CC1.NC1CCN(c2cn(S(=O)c3cccc(F)c3)c3cccnc23)CC1.
What is the InChIKey of ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine?
The InChIKey is PUSMUQZWYUQEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS.C18H19FN4OS.C2H6/c20-19(21,22)13-3-1-4-15(11-13)28(27)26-12-17(18-16(26)5-2-8-24-18)25-9-6-14(23)7-10-25;19-13-3-1-4-15(11-13)25(24)23-12-17(18-16(23)5-2-8-21-18)22-9-6-14(20)7-10-22;1-2/h1-5,8,11-12,14H,6-7,9-10,23H2;1-5,8,11-12,14H,6-7,9-10,20H2;1-2H3.
What are the key properties of ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine?
ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine has a molecular weight of 796.96 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine is sourced from PubChem (CID 143949709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).