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

C16H18F3N5O3 — CID 122090971

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

(3S,4S)-1-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122090971) has the molecular formula C16H18F3N5O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is (3S,4S)-1-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122090971
• Molecular Formula: C16H18F3N5O3
• Molecular Weight: 385.35 g/mol
• Exact Mass: 385.14
• IUPAC Name: (3S,4S)-1-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(C)c1nnc2ccc(NC(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cn12
• InChI: InChI=1S/C16H18F3N5O3/c1-8(2)13-22-21-12-4-3-9(5-24(12)13)20-15(27)23-6-10(14(25)26)11(7-23)16(17,18)19/h3-5,8,10-11H,6-7H2,1-2H3,(H,20,27)(H,25,26)/t10-,11-/m1/s1
• InChIKey: BZXQEVJCBPSRNO-GHMZBOCLSA-N
• XLogP: 2.58
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.35
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-1-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122090971) is (3S,4S)-1-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3S,4S)-1-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)c1nnc2ccc(NC(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cn12.

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

The InChIKey is BZXQEVJCBPSRNO-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H18F3N5O3/c1-8(2)13-22-21-12-4-3-9(5-24(12)13)20-15(27)23-6-10(14(25)26)11(7-23)16(17,18)19/h3-5,8,10-11H,6-7H2,1-2H3,(H,20,27)(H,25,26)/t10-,11-/m1/s1.

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

(3S,4S)-1-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 385.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122090971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).