N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C23H26F3N5O2 — CID 146402013

About N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 146402013) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 146402013
• Molecular Formula: C23H26F3N5O2
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.20
• IUPAC Name: N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: Cc1ccc(C2CN(CC#N)CC2NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)cn1
• InChI: InChI=1S/C23H26F3N5O2/c1-15-6-7-16(11-29-15)17-12-31(10-8-27)13-19(17)30-21(32)22(2,3)14-33-20-18(23(24,25)26)5-4-9-28-20/h4-7,9,11,17,19H,10,12-14H2,1-3H3,(H,30,32)
• InChIKey: ADYDPNNHRXZHMT-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 146402013) is N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is Cc1ccc(C2CN(CC#N)CC2NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)cn1.

What is the InChIKey of N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is ADYDPNNHRXZHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-15-6-7-16(11-29-15)17-12-31(10-8-27)13-19(17)30-21(32)22(2,3)14-33-20-18(23(24,25)26)5-4-9-28-20/h4-7,9,11,17,19H,10,12-14H2,1-3H3,(H,30,32).

What are the key properties of N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 461.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyanomethyl)-4-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 146402013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).