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

C24H20Cl2F3N5O — CID 70856944

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

5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 70856944) has the molecular formula C24H20Cl2F3N5O and a molecular weight of 522.36 g/mol. Its IUPAC name is 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• PubChem CID: 70856944
• Molecular Formula: C24H20Cl2F3N5O
• Molecular Weight: 522.36 g/mol
• Exact Mass: 521.10
• IUPAC Name: 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• SMILES: N#Cc1ccc(C(=O)N2C[C@H](CNC3C=CC(C(F)(F)F)=CN3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cn1
• InChI: InChI=1S/C24H20Cl2F3N5O/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/h1-7,9,11,16,19,22,32-33H,10,12-13H2/t16-,19+,22?/m0/s1
• InChIKey: JTDLJQFRVDISOV-XYYPCALBSA-N
• XLogP: 4.64
• TPSA: 81.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.36
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (CID 70856944) is 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.

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

The canonical SMILES for 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is N#Cc1ccc(C(=O)N2C[C@H](CNC3C=CC(C(F)(F)F)=CN3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cn1.

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

The InChIKey is JTDLJQFRVDISOV-XYYPCALBSA-N. The full InChI is InChI=1S/C24H20Cl2F3N5O/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/h1-7,9,11,16,19,22,32-33H,10,12-13H2/t16-,19+,22?/m0/s1.

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

5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 522.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 70856944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).