(1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C21H19FN8O2 — CID 171761378

IUPAC(1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCN(c3nccn4ncnc34)CC2)C1
InChIInChI=1S/C21H19FN8O2/c22-21(1-4-28(5-2-21)18-19-26-12-27-30(19)6-3-25-18)20(31)29-11-14-7-16(29)15-10-24-9-13(8-23)17(15)32-14/h3,6,9-10,12,14,16H,1-2,4-5,7,11H2/t14-,16-/m0/s1
InChIKeyRWVOGFSDWDKBEI-HOCLYGCPSA-N
MW434.44 g/mol
LogP1.43
Rot. Bonds2

About (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761378) has the molecular formula C21H19FN8O2 and a molecular weight of 434.44 g/mol. Its IUPAC name is (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761378
Molecular FormulaC21H19FN8O2
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name(1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCN(c3nccn4ncnc34)CC2)C1
InChIInChI=1S/C21H19FN8O2/c22-21(1-4-28(5-2-21)18-19-26-12-27-30(19)6-3-25-18)20(31)29-11-14-7-16(29)15-10-24-9-13(8-23)17(15)32-14/h3,6,9-10,12,14,16H,1-2,4-5,7,11H2/t14-,16-/m0/s1
InChIKeyRWVOGFSDWDKBEI-HOCLYGCPSA-N
XLogP1.43
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761378) is (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is N#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCN(c3nccn4ncnc34)CC2)C1.
What is the InChIKey of (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is RWVOGFSDWDKBEI-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H19FN8O2/c22-21(1-4-28(5-2-21)18-19-26-12-27-30(19)6-3-25-18)20(31)29-11-14-7-16(29)15-10-24-9-13(8-23)17(15)32-14/h3,6,9-10,12,14,16H,1-2,4-5,7,11H2/t14-,16-/m0/s1.
What are the key properties of (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 434.44 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 171761378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).