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

C22H20FN7O — CID 121417248

IUPAC2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile
SMILESN#Cc1cc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)ncc1F
InChIInChI=1S/C22H20FN7O/c23-18-13-25-21(11-16(18)12-24)29-10-6-15-5-9-28(14-20(15)29)22(31)17-3-1-2-4-19(17)30-26-7-8-27-30/h1-4,7-8,11,13,15,20H,5-6,9-10,14H2/t15-,20-/m0/s1
InChIKeyTUTJCZZZPZACEP-YWZLYKJASA-N
MW417.45 g/mol
LogP2.41
Rot. Bonds3

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

2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile (PubChem CID 121417248) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile
PubChem CID121417248
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile
SMILESN#Cc1cc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)ncc1F
InChIInChI=1S/C22H20FN7O/c23-18-13-25-21(11-16(18)12-24)29-10-6-15-5-9-28(14-20(15)29)22(31)17-3-1-2-4-19(17)30-26-7-8-27-30/h1-4,7-8,11,13,15,20H,5-6,9-10,14H2/t15-,20-/m0/s1
InChIKeyTUTJCZZZPZACEP-YWZLYKJASA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile?
The IUPAC name of 2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile (CID 121417248) is 2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile?
The canonical SMILES for 2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile is N#Cc1cc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)ncc1F.
What is the InChIKey of 2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile?
The InChIKey is TUTJCZZZPZACEP-YWZLYKJASA-N. The full InChI is InChI=1S/C22H20FN7O/c23-18-13-25-21(11-16(18)12-24)29-10-6-15-5-9-28(14-20(15)29)22(31)17-3-1-2-4-19(17)30-26-7-8-27-30/h1-4,7-8,11,13,15,20H,5-6,9-10,14H2/t15-,20-/m0/s1.
What are the key properties of 2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile?
2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-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-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile is sourced from PubChem (CID 121417248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).