(2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid

C25H26F3N3O3 — CID 166889366

About (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid

(2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid (PubChem CID 166889366) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid
• PubChem CID: 166889366
• Molecular Formula: C25H26F3N3O3
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.19
• IUPAC Name: (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid
• SMILES: CC[C@H](CC1CC(NC(=O)c2nccc3ccn(Cc4ccc(C(F)(F)F)cc4)c23)C1)C(=O)O
• InChI: InChI=1S/C25H26F3N3O3/c1-2-17(24(33)34)11-16-12-20(13-16)30-23(32)21-22-18(7-9-29-21)8-10-31(22)14-15-3-5-19(6-4-15)25(26,27)28/h3-10,16-17,20H,2,11-14H2,1H3,(H,30,32)(H,33,34)/t16?,17-,20?/m1/s1
• InChIKey: QJSXGUGFQGGQPW-OHTSDLOESA-N
• XLogP: 5.11
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid?

The IUPAC name of (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid (CID 166889366) is (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid.

What is the SMILES notation for (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid?

The canonical SMILES for (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid is CC[C@H](CC1CC(NC(=O)c2nccc3ccn(Cc4ccc(C(F)(F)F)cc4)c23)C1)C(=O)O.

What is the InChIKey of (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid?

The InChIKey is QJSXGUGFQGGQPW-OHTSDLOESA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-2-17(24(33)34)11-16-12-20(13-16)30-23(32)21-22-18(7-9-29-21)8-10-31(22)14-15-3-5-19(6-4-15)25(26,27)28/h3-10,16-17,20H,2,11-14H2,1H3,(H,30,32)(H,33,34)/t16?,17-,20?/m1/s1.

What are the key properties of (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid?

(2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid has a molecular weight of 473.50 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid is sourced from PubChem (CID 166889366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).