1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

C29H28N6O — CID 71680467

About 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (PubChem CID 71680467) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 71680467
• Molecular Formula: C29H28N6O
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.23
• IUPAC Name: 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• SMILES: O=C(Nc1c[nH]c2ncc(-c3cccc(CN4CCCC4)c3)cc12)c1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C29H28N6O/c36-29(25-16-32-35(20-25)19-21-7-2-1-3-8-21)33-27-17-31-28-26(27)14-24(15-30-28)23-10-6-9-22(13-23)18-34-11-4-5-12-34/h1-3,6-10,13-17,20H,4-5,11-12,18-19H2,(H,30,31)(H,33,36)
• InChIKey: FKVNJWFPVGBMHU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (CID 71680467) is 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is O=C(Nc1c[nH]c2ncc(-c3cccc(CN4CCCC4)c3)cc12)c1cnn(Cc2ccccc2)c1.

What is the InChIKey of 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The InChIKey is FKVNJWFPVGBMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c36-29(25-16-32-35(20-25)19-21-7-2-1-3-8-21)33-27-17-31-28-26(27)14-24(15-30-28)23-10-6-9-22(13-23)18-34-11-4-5-12-34/h1-3,6-10,13-17,20H,4-5,11-12,18-19H2,(H,30,31)(H,33,36).

What are the key properties of 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 71680467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).