(3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H15F3N4O5 — CID 122086890

About (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122086890) has the molecular formula C14H15F3N4O5 and a molecular weight of 376.29 g/mol. Its IUPAC name is (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122086890
• Molecular Formula: C14H15F3N4O5
• Molecular Weight: 376.29 g/mol
• Exact Mass: 376.10
• IUPAC Name: (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: COc1ncc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C(N)=O
• InChI: InChI=1S/C14H15F3N4O5/c1-26-11-7(10(18)22)2-6(3-19-11)20-13(25)21-4-8(12(23)24)9(5-21)14(15,16)17/h2-3,8-9H,4-5H2,1H3,(H2,18,22)(H,20,25)(H,23,24)/t8-,9-/m1/s1
• InChIKey: UUOFKRMONCQPBA-RKDXNWHRSA-N
• XLogP: 0.92
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.29
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122086890) is (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ncc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C(N)=O.

What is the InChIKey of (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is UUOFKRMONCQPBA-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H15F3N4O5/c1-26-11-7(10(18)22)2-6(3-19-11)20-13(25)21-4-8(12(23)24)9(5-21)14(15,16)17/h2-3,8-9H,4-5H2,1H3,(H2,18,22)(H,20,25)(H,23,24)/t8-,9-/m1/s1.

What are the key properties of (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 376.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122086890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).