5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

C24H18Cl2F3N5O — CID 67530795

About 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 67530795) has the molecular formula C24H18Cl2F3N5O and a molecular weight of 520.34 g/mol. Its IUPAC name is 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• PubChem CID: 67530795
• Molecular Formula: C24H18Cl2F3N5O
• Molecular Weight: 520.34 g/mol
• Exact Mass: 519.08
• IUPAC Name: 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• SMILES: N#Cc1ccc(C(=O)N2CC(CNc3ccc(C(F)(F)F)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1
• InChI: InChI=1S/C24H18Cl2F3N5O/c25-20-5-2-14(7-21(20)26)19-13-34(23(35)15-1-4-18(8-30)31-9-15)12-16(19)10-32-22-6-3-17(11-33-22)24(27,28)29/h1-7,9,11,16,19H,10,12-13H2,(H,32,33)
• InChIKey: NEHJYNGVOGBTEH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.34
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?

The IUPAC name of 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (CID 67530795) is 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is N#Cc1ccc(C(=O)N2CC(CNc3ccc(C(F)(F)F)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1.

What is the InChIKey of 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?

The InChIKey is NEHJYNGVOGBTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N5O/c25-20-5-2-14(7-21(20)26)19-13-34(23(35)15-1-4-18(8-30)31-9-15)12-16(19)10-32-22-6-3-17(11-33-22)24(27,28)29/h1-7,9,11,16,19H,10,12-13H2,(H,32,33).

What are the key properties of 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?

5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 520.34 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 67530795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).