2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile

C18H17FN6O3S — CID 135150601

IUPAC2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2[C@@H]3CC[C@H]2[C@@H]2CN(C(=O)c4cn[nH]n4)C[C@@H]23)ccc1F
InChIInChI=1S/C18H17FN6O3S/c19-14-2-1-11(5-10(14)6-20)29(27,28)25-16-3-4-17(25)13-9-24(8-12(13)16)18(26)15-7-21-23-22-15/h1-2,5,7,12-13,16-17H,3-4,8-9H2,(H,21,22,23)/t12-,13+,16+,17-
InChIKeyQVKLLUHOBSKREY-GANFFNEQSA-N
MW416.44 g/mol
LogP0.74
Rot. Bonds3

About 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile

2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile (PubChem CID 135150601) has the molecular formula C18H17FN6O3S and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile
PubChem CID135150601
Molecular FormulaC18H17FN6O3S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC Name2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2[C@@H]3CC[C@H]2[C@@H]2CN(C(=O)c4cn[nH]n4)C[C@@H]23)ccc1F
InChIInChI=1S/C18H17FN6O3S/c19-14-2-1-11(5-10(14)6-20)29(27,28)25-16-3-4-17(25)13-9-24(8-12(13)16)18(26)15-7-21-23-22-15/h1-2,5,7,12-13,16-17H,3-4,8-9H2,(H,21,22,23)/t12-,13+,16+,17-
InChIKeyQVKLLUHOBSKREY-GANFFNEQSA-N
XLogP0.74
TPSA123.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile (CID 135150601) is 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile is N#Cc1cc(S(=O)(=O)N2[C@@H]3CC[C@H]2[C@@H]2CN(C(=O)c4cn[nH]n4)C[C@@H]23)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile?
The InChIKey is QVKLLUHOBSKREY-GANFFNEQSA-N. The full InChI is InChI=1S/C18H17FN6O3S/c19-14-2-1-11(5-10(14)6-20)29(27,28)25-16-3-4-17(25)13-9-24(8-12(13)16)18(26)15-7-21-23-22-15/h1-2,5,7,12-13,16-17H,3-4,8-9H2,(H,21,22,23)/t12-,13+,16+,17-.
What are the key properties of 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile?
2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile has a molecular weight of 416.44 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 135150601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).