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

C33H31N7O3 — CID 142325547

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

2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142325547) has the molecular formula C33H31N7O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 142325547
• Molecular Formula: C33H31N7O3
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.25
• IUPAC Name: 2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)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(Oc6ccc(N)cc6)cc5)cc4)C3)c2)cn1
• InChI: InChI=1S/C33H31N7O3/c1-39-19-25(18-37-39)24-16-30(31(35)36-17-24)32(41)38-27-14-15-40(20-27)33(42)23-4-2-21(3-5-23)22-6-10-28(11-7-22)43-29-12-8-26(34)9-13-29/h2-13,16-19,27H,14-15,20,34H2,1H3,(H2,35,36)(H,38,41)/t27-/m1/s1
• InChIKey: NTBJOSZRIOMBNI-HHHXNRCGSA-N
• XLogP: 4.75
• TPSA: 141.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 142325547) is 2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)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-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)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(Oc6ccc(N)cc6)cc5)cc4)C3)c2)cn1.

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

The InChIKey is NTBJOSZRIOMBNI-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H31N7O3/c1-39-19-25(18-37-39)24-16-30(31(35)36-17-24)32(41)38-27-14-15-40(20-27)33(42)23-4-2-21(3-5-23)22-6-10-28(11-7-22)43-29-12-8-26(34)9-13-29/h2-13,16-19,27H,14-15,20,34H2,1H3,(H2,35,36)(H,38,41)/t27-/m1/s1.

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

2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142325547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).