1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

C34H37N9O5 — CID 164540754

About 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 164540754) has the molecular formula C34H37N9O5 and a molecular weight of 651.73 g/mol. Its IUPAC name is 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 164540754
• Molecular Formula: C34H37N9O5
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.29
• IUPAC Name: 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CCCN1C[C@@H](NC(=O)c2ncn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCC(=C(C#N)c6ccccc6)CC5)c[nH]c34)n2)C[C@H]1CO
• InChI: InChI=1S/C34H37N9O5/c1-3-11-42-18-23(14-24(42)19-44)39-33(46)31-38-20-43(40-31)32-29-28(27(48-2)17-37-32)26(16-36-29)30(45)34(47)41-12-9-22(10-13-41)25(15-35)21-7-5-4-6-8-21/h4-8,16-17,20,23-24,36,44H,3,9-14,18-19H2,1-2H3,(H,39,46)/t23-,24-/m0/s1
• InChIKey: ITSTYQRBYSFRSR-ZEQRLZLVSA-N
• XLogP: 2.51
• TPSA: 182.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 164540754) is 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is CCCN1C[C@@H](NC(=O)c2ncn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCC(=C(C#N)c6ccccc6)CC5)c[nH]c34)n2)C[C@H]1CO.

What is the InChIKey of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is ITSTYQRBYSFRSR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H37N9O5/c1-3-11-42-18-23(14-24(42)19-44)39-33(46)31-38-20-43(40-31)32-29-28(27(48-2)17-37-32)26(16-36-29)30(45)34(47)41-12-9-22(10-13-41)25(15-35)21-7-5-4-6-8-21/h4-8,16-17,20,23-24,36,44H,3,9-14,18-19H2,1-2H3,(H,39,46)/t23-,24-/m0/s1.

What are the key properties of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?

1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 651.73 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164540754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).