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

C22H23N7O2 — CID 121417305

IUPAC2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1
InChIInChI=1S/C22H23N7O2/c23-21(30)16-5-8-24-20(13-16)28-12-7-15-6-11-27(14-19(15)28)22(31)17-3-1-2-4-18(17)29-25-9-10-26-29/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H2,23,30)/t15-,19-/m0/s1
InChIKeyZAASEHFBACGVOO-KXBFYZLASA-N
MW417.47 g/mol
LogP1.50
Rot. Bonds4

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]pyridine-4-carboxamide

2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide (PubChem CID 121417305) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 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]pyridine-4-carboxamide.

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]pyridine-4-carboxamide
PubChem CID121417305
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
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]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1
InChIInChI=1S/C22H23N7O2/c23-21(30)16-5-8-24-20(13-16)28-12-7-15-6-11-27(14-19(15)28)22(31)17-3-1-2-4-18(17)29-25-9-10-26-29/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H2,23,30)/t15-,19-/m0/s1
InChIKeyZAASEHFBACGVOO-KXBFYZLASA-N
XLogP1.50
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]pyridine-4-carboxamide?
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]pyridine-4-carboxamide (CID 121417305) 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]pyridine-4-carboxamide.
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]pyridine-4-carboxamide?
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]pyridine-4-carboxamide is NC(=O)c1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.
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]pyridine-4-carboxamide?
The InChIKey is ZAASEHFBACGVOO-KXBFYZLASA-N. The full InChI is InChI=1S/C22H23N7O2/c23-21(30)16-5-8-24-20(13-16)28-12-7-15-6-11-27(14-19(15)28)22(31)17-3-1-2-4-18(17)29-25-9-10-26-29/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H2,23,30)/t15-,19-/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]pyridine-4-carboxamide?
2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 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]pyridine-4-carboxamide is sourced from PubChem (CID 121417305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).