2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide

C28H28N6O3 — CID 139580477

About 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 139580477) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 139580477
• Molecular Formula: C28H28N6O3
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.22
• IUPAC Name: 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide
• SMILES: Cc1[nH]ncc1-c1cnc(N)c(C(=O)N[C@@H]2CCN(C(=O)c3ccc(-c4cccc(CO)c4)cc3)C2)c1
• InChI: InChI=1S/C28H28N6O3/c1-17-25(14-31-33-17)22-12-24(26(29)30-13-22)27(36)32-23-9-10-34(15-23)28(37)20-7-5-19(6-8-20)21-4-2-3-18(11-21)16-35/h2-8,11-14,23,35H,9-10,15-16H2,1H3,(H2,29,30)(H,31,33)(H,32,36)/t23-/m1/s1
• InChIKey: YCHDPCHRZYDOMF-HSZRJFAPSA-N
• XLogP: 3.17
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide (CID 139580477) is 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide is Cc1[nH]ncc1-c1cnc(N)c(C(=O)N[C@@H]2CCN(C(=O)c3ccc(-c4cccc(CO)c4)cc3)C2)c1.

What is the InChIKey of 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is YCHDPCHRZYDOMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-17-25(14-31-33-17)22-12-24(26(29)30-13-22)27(36)32-23-9-10-34(15-23)28(37)20-7-5-19(6-8-20)21-4-2-3-18(11-21)16-35/h2-8,11-14,23,35H,9-10,15-16H2,1H3,(H2,29,30)(H,31,33)(H,32,36)/t23-/m1/s1.

What are the key properties of 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide?

2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139580477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).