2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C31H30N8O2 — CID 153439168

About 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 153439168) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 153439168
• Molecular Formula: C31H30N8O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: Cn1cc(-c2cnc(N)c(C(=O)NC3CCN(C(=O)c4cccc(-c5cccc(Cn6ccnc6)c5)c4)C3)c2)cn1
• InChI: InChI=1S/C31H30N8O2/c1-37-18-26(16-35-37)25-14-28(29(32)34-15-25)30(40)36-27-8-10-39(19-27)31(41)24-7-3-6-23(13-24)22-5-2-4-21(12-22)17-38-11-9-33-20-38/h2-7,9,11-16,18,20,27H,8,10,17,19H2,1H3,(H2,32,34)(H,36,40)
• InChIKey: KPCBPFYHUFBUPH-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 123.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 153439168) is 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)NC3CCN(C(=O)c4cccc(-c5cccc(Cn6ccnc6)c5)c4)C3)c2)cn1.

What is the InChIKey of 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is KPCBPFYHUFBUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O2/c1-37-18-26(16-35-37)25-14-28(29(32)34-15-25)30(40)36-27-8-10-39(19-27)31(41)24-7-3-6-23(13-24)22-5-2-4-21(12-22)17-38-11-9-33-20-38/h2-7,9,11-16,18,20,27H,8,10,17,19H2,1H3,(H2,32,34)(H,36,40).

What are the key properties of 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[3-[3-(imidazol-1-ylmethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 153439168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).