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

C33H30N6O3 — CID 142326316

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

2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 142326316) has the molecular formula C33H30N6O3 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 142326316
• Molecular Formula: C33H30N6O3
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.24
• IUPAC Name: 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(-c5ccccc5Oc5ccccc5)cc4)C3)c2)cn1
• InChI: InChI=1S/C33H30N6O3/c1-38-20-25(19-36-38)24-17-29(31(34)35-18-24)32(40)37-26-15-16-39(21-26)33(41)23-13-11-22(12-14-23)28-9-5-6-10-30(28)42-27-7-3-2-4-8-27/h2-14,17-20,26H,15-16,21H2,1H3,(H2,34,35)(H,37,40)/t26-/m1/s1
• InChIKey: KRPDUMWXWGWZJX-AREMUKBSSA-N
• XLogP: 5.17
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 142326316) is 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(-c5ccccc5Oc5ccccc5)cc4)C3)c2)cn1.

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

The InChIKey is KRPDUMWXWGWZJX-AREMUKBSSA-N. The full InChI is InChI=1S/C33H30N6O3/c1-38-20-25(19-36-38)24-17-29(31(34)35-18-24)32(40)37-26-15-16-39(21-26)33(41)23-13-11-22(12-14-23)28-9-5-6-10-30(28)42-27-7-3-2-4-8-27/h2-14,17-20,26H,15-16,21H2,1H3,(H2,34,35)(H,37,40)/t26-/m1/s1.

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

2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142326316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).