(3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C₁₅H₁₅F₃N₄O₃ — CID 122078942

About (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122078942) has the molecular formula C₁₅H₁₅F₃N₄O₃ and a molecular weight of 356.30 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122078942
• Molecular Formula: C₁₅H₁₅F₃N₄O₃
• Molecular Weight: 356.30 g/mol
• Exact Mass: 356.11
• IUPAC Name: (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: Cc1cn2cc(NC(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ccc2n1
• InChI: InChI=1S/C15H15F3N4O3/c1-8-4-21-5-9(2-3-12(21)19-8)20-14(25)22-6-10(13(23)24)11(7-22)15(16,17)18/h2-5,10-11H,6-7H2,1H3,(H,20,25)(H,23,24)/t10-,11-/m1/s1
• InChIKey: RBHWWEMOGUBENH-GHMZBOCLSA-N
• XLogP: 2.37
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.30
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122078942) is (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cn2cc(NC(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ccc2n1.

What is the InChIKey of (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is RBHWWEMOGUBENH-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-8-4-21-5-9(2-3-12(21)19-8)20-14(25)22-6-10(13(23)24)11(7-22)15(16,17)18/h2-5,10-11H,6-7H2,1H3,(H,20,25)(H,23,24)/t10-,11-/m1/s1.

What are the key properties of (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122078942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122078942 — identifiers, structure, computed properties (public domain)

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