2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C28H36N8O3 — CID 142325538

About 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142325538) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 142325538
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(CN5CCN(CCO)CC5)cc4)C3)c2)cn1
• InChI: InChI=1S/C28H36N8O3/c1-33-18-23(16-31-33)22-14-25(26(29)30-15-22)27(38)32-24-6-7-36(19-24)28(39)21-4-2-20(3-5-21)17-35-10-8-34(9-11-35)12-13-37/h2-5,14-16,18,24,37H,6-13,17,19H2,1H3,(H2,29,30)(H,32,38)/t24-/m1/s1
• InChIKey: VBIWHOMQRRGNGA-XMMPIXPASA-N
• XLogP: 0.82
• TPSA: 132.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 142325538) is 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(CN5CCN(CCO)CC5)cc4)C3)c2)cn1.

What is the InChIKey of 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is VBIWHOMQRRGNGA-XMMPIXPASA-N. The full InChI is InChI=1S/C28H36N8O3/c1-33-18-23(16-31-33)22-14-25(26(29)30-15-22)27(38)32-24-6-7-36(19-24)28(39)21-4-2-20(3-5-21)17-35-10-8-34(9-11-35)12-13-37/h2-5,14-16,18,24,37H,6-13,17,19H2,1H3,(H2,29,30)(H,32,38)/t24-/m1/s1.

What are the key properties of 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142325538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).