2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

C22H20FN7O — CID 121417377

IUPAC2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)c1
InChIInChI=1S/C22H20FN7O/c23-17-1-2-18(19(12-17)30-26-7-8-27-30)22(31)28-9-4-16-5-10-29(20(16)14-28)21-11-15(13-24)3-6-25-21/h1-3,6-8,11-12,16,20H,4-5,9-10,14H2/t16-,20-/m0/s1
InChIKeyWFXKYZHWOHDCMD-JXFKEZNVSA-N
MW417.45 g/mol
LogP2.41
Rot. Bonds3

About 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (PubChem CID 121417377) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
PubChem CID121417377
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)c1
InChIInChI=1S/C22H20FN7O/c23-17-1-2-18(19(12-17)30-26-7-8-27-30)22(31)28-9-4-16-5-10-29(20(16)14-28)21-11-15(13-24)3-6-25-21/h1-3,6-8,11-12,16,20H,4-5,9-10,14H2/t16-,20-/m0/s1
InChIKeyWFXKYZHWOHDCMD-JXFKEZNVSA-N
XLogP2.41
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (CID 121417377) is 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)c1.
What is the InChIKey of 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The InChIKey is WFXKYZHWOHDCMD-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H20FN7O/c23-17-1-2-18(19(12-17)30-26-7-8-27-30)22(31)28-9-4-16-5-10-29(20(16)14-28)21-11-15(13-24)3-6-25-21/h1-3,6-8,11-12,16,20H,4-5,9-10,14H2/t16-,20-/m0/s1.
What are the key properties of 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile has a molecular weight of 417.45 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 121417377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).