3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid

C27H29F3N4O3 — CID 67980736

About 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 67980736) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
• PubChem CID: 67980736
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(C(CC(C)C)Nc2ccc(C(=O)NCCC(=O)O)cn2)cnc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H29F3N4O3/c1-16(2)12-22(34-23-9-6-19(14-32-23)26(37)31-11-10-24(35)36)20-13-17(3)25(33-15-20)18-4-7-21(8-5-18)27(28,29)30/h4-9,13-16,22H,10-12H2,1-3H3,(H,31,37)(H,32,34)(H,35,36)
• InChIKey: KSSOLLXUTIHNAP-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid (CID 67980736) is 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid is Cc1cc(C(CC(C)C)Nc2ccc(C(=O)NCCC(=O)O)cn2)cnc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The InChIKey is KSSOLLXUTIHNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-16(2)12-22(34-23-9-6-19(14-32-23)26(37)31-11-10-24(35)36)20-13-17(3)25(33-15-20)18-4-7-21(8-5-18)27(28,29)30/h4-9,13-16,22H,10-12H2,1-3H3,(H,31,37)(H,32,34)(H,35,36).

What are the key properties of 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?

3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 514.55 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67980736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).