N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide

C20H21ClFN5O3 — CID 147477854

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide (PubChem CID 147477854) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
• PubChem CID: 147477854
• Molecular Formula: C20H21ClFN5O3
• Molecular Weight: 433.87 g/mol
• Exact Mass: 433.13
• IUPAC Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
• SMILES: C[C@H](NC(=O)Cn1nc2c(N3CCOCC3)cccn2c1=O)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C20H21ClFN5O3/c1-13(14-4-5-15(21)16(22)11-14)23-18(28)12-27-20(29)26-6-2-3-17(19(26)24-27)25-7-9-30-10-8-25/h2-6,11,13H,7-10,12H2,1H3,(H,23,28)/t13-/m0/s1
• InChIKey: FDAOTIQUNYRTTF-ZDUSSCGKSA-N
• XLogP: 2.00
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.87
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?

The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide (CID 147477854) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?

The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide is C[C@H](NC(=O)Cn1nc2c(N3CCOCC3)cccn2c1=O)c1ccc(Cl)c(F)c1.

What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?

The InChIKey is FDAOTIQUNYRTTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-13(14-4-5-15(21)16(22)11-14)23-18(28)12-27-20(29)26-6-2-3-17(19(26)24-27)25-7-9-30-10-8-25/h2-6,11,13H,7-10,12H2,1H3,(H,23,28)/t13-/m0/s1.

What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide has a molecular weight of 433.87 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide is sourced from PubChem (CID 147477854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).