(3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one

C23H20F3N5O2 — CID 58431941

About (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one

(3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one (PubChem CID 58431941) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one
• PubChem CID: 58431941
• Molecular Formula: C23H20F3N5O2
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.16
• IUPAC Name: (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one
• SMILES: Nc1ccc(C(=O)C[C@H](COCc2ccccc2)c2nnc3ccc(C(F)(F)F)cn23)cn1
• InChI: InChI=1S/C23H20F3N5O2/c24-23(25,26)18-7-9-21-29-30-22(31(21)12-18)17(14-33-13-15-4-2-1-3-5-15)10-19(32)16-6-8-20(27)28-11-16/h1-9,11-12,17H,10,13-14H2,(H2,27,28)/t17-/m1/s1
• InChIKey: UDENCEYECFRRLG-QGZVFWFLSA-N
• XLogP: 4.30
• TPSA: 95.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?

The IUPAC name of (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one (CID 58431941) is (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one.

What is the SMILES notation for (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?

The canonical SMILES for (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one is Nc1ccc(C(=O)C[C@H](COCc2ccccc2)c2nnc3ccc(C(F)(F)F)cn23)cn1.

What is the InChIKey of (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?

The InChIKey is UDENCEYECFRRLG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c24-23(25,26)18-7-9-21-29-30-22(31(21)12-18)17(14-33-13-15-4-2-1-3-5-15)10-19(32)16-6-8-20(27)28-11-16/h1-9,11-12,17H,10,13-14H2,(H2,27,28)/t17-/m1/s1.

What are the key properties of (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?

(3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one has a molecular weight of 455.44 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(6-amino-3-pyridinyl)-4-phenylmethoxy-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one is sourced from PubChem (CID 58431941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).