2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C35H32N8O2 — CID 142325631

About 2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142325631) has the molecular formula C35H32N8O2 and a molecular weight of 596.70 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 142325631
• Molecular Formula: C35H32N8O2
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.26
• IUPAC Name: 2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]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(-c5ccc(Nc6ccc7[nH]ccc7c6)cc5)cc4)C3)c2)cn1
• InChI: InChI=1S/C35H32N8O2/c1-42-20-27(19-39-42)26-17-31(33(36)38-18-26)34(44)41-30-13-15-43(21-30)35(45)24-4-2-22(3-5-24)23-6-8-28(9-7-23)40-29-10-11-32-25(16-29)12-14-37-32/h2-12,14,16-20,30,37,40H,13,15,21H2,1H3,(H2,36,38)(H,41,44)/t30-/m1/s1
• InChIKey: LTLHFYGTXURDNV-SSEXGKCCSA-N
• XLogP: 5.60
• TPSA: 133.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 142325631) is 2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]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-(1H-indol-5-ylamino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]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(-c5ccc(Nc6ccc7[nH]ccc7c6)cc5)cc4)C3)c2)cn1.

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

The InChIKey is LTLHFYGTXURDNV-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H32N8O2/c1-42-20-27(19-39-42)26-17-31(33(36)38-18-26)34(44)41-30-13-15-43(21-30)35(45)24-4-2-22(3-5-24)23-6-8-28(9-7-23)40-29-10-11-32-25(16-29)12-14-37-32/h2-12,14,16-20,30,37,40H,13,15,21H2,1H3,(H2,36,38)(H,41,44)/t30-/m1/s1.

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

2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 596.70 g/mol, XLogP of 5.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-1-[4-[4-(1H-indol-5-ylamino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142325631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).