(3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H31N5O2 — CID 92606202

About (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92606202) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 92606202
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: Cc1[nH]ncc1C(=O)N1CC[C@](Cc2ccccc2-c2cccnc2)(C(=O)NCC(C)C)C1
• InChI: InChI=1S/C26H31N5O2/c1-18(2)14-28-25(33)26(10-12-31(17-26)24(32)23-16-29-30-19(23)3)13-20-7-4-5-9-22(20)21-8-6-11-27-15-21/h4-9,11,15-16,18H,10,12-14,17H2,1-3H3,(H,28,33)(H,29,30)/t26-/m1/s1
• InChIKey: XCZKNXWPGXBJGI-AREMUKBSSA-N
• XLogP: 3.63
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92606202) is (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is Cc1[nH]ncc1C(=O)N1CC[C@](Cc2ccccc2-c2cccnc2)(C(=O)NCC(C)C)C1.

What is the InChIKey of (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is XCZKNXWPGXBJGI-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(2)14-28-25(33)26(10-12-31(17-26)24(32)23-16-29-30-19(23)3)13-20-7-4-5-9-22(20)21-8-6-11-27-15-21/h4-9,11,15-16,18H,10,12-14,17H2,1-3H3,(H,28,33)(H,29,30)/t26-/m1/s1.

What are the key properties of (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92606202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).