6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile

C21H18FN7O — CID 118882317

IUPAC6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-n2nccn2)nc1
InChIInChI=1S/C21H18FN7O/c22-16-3-1-2-15(20(16)29-25-8-9-26-29)21(30)28-14-5-6-18(28)17(10-14)27-19-7-4-13(11-23)12-24-19/h1-4,7-9,12,14,17-18H,5-6,10H2,(H,24,27)
InChIKeyJNECNNFBFDAMJO-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.53
Rot. Bonds4

About 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile

6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile (PubChem CID 118882317) has the molecular formula C21H18FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile
PubChem CID118882317
Molecular FormulaC21H18FN7O
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-n2nccn2)nc1
InChIInChI=1S/C21H18FN7O/c22-16-3-1-2-15(20(16)29-25-8-9-26-29)21(30)28-14-5-6-18(28)17(10-14)27-19-7-4-13(11-23)12-24-19/h1-4,7-9,12,14,17-18H,5-6,10H2,(H,24,27)
InChIKeyJNECNNFBFDAMJO-UHFFFAOYSA-N
XLogP2.53
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile (CID 118882317) is 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile is N#Cc1ccc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-n2nccn2)nc1.
What is the InChIKey of 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile?
The InChIKey is JNECNNFBFDAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O/c22-16-3-1-2-15(20(16)29-25-8-9-26-29)21(30)28-14-5-6-18(28)17(10-14)27-19-7-4-13(11-23)12-24-19/h1-4,7-9,12,14,17-18H,5-6,10H2,(H,24,27).
What are the key properties of 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile?
6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile has a molecular weight of 403.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[3-fluoro-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 118882317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).