1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride

C38H41ClFN5O8S — CID 160679637

About 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride

1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 160679637) has the molecular formula C38H41ClFN5O8S and a molecular weight of 782.29 g/mol. Its IUPAC name is 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
• PubChem CID: 160679637
• Molecular Formula: C38H41ClFN5O8S
• Molecular Weight: 782.29 g/mol
• Exact Mass: 781.23
• IUPAC Name: 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
• SMILES: COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(C)OC(=O)[C@@H](N)C(C)C)c1nc2ccc(-c3ccc(CC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1.Cl
• InChI: InChI=1S/C38H40FN5O8S.ClH/c1-22(2)35(40)36(46)51-24(4)52-38(47)44(31-17-16-30(53(6,48)49)20-33(31)50-5)37-41-34-18-13-28(21-43(34)42-37)27-9-7-25(8-10-27)19-32(45)23(3)26-11-14-29(39)15-12-26;/h7-18,20-24,35H,19,40H2,1-6H3;1H/t23-,24?,35+;/m1./s1
• InChIKey: GZQZNAXZDXJQFR-BXAVIUOWSA-N
• XLogP: 6.43
• TPSA: 172.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.29
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?

The IUPAC name of 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 160679637) is 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

What is the SMILES notation for 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?

The canonical SMILES for 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride is COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(C)OC(=O)[C@@H](N)C(C)C)c1nc2ccc(-c3ccc(CC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1.Cl.

What is the InChIKey of 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?

The InChIKey is GZQZNAXZDXJQFR-BXAVIUOWSA-N. The full InChI is InChI=1S/C38H40FN5O8S.ClH/c1-22(2)35(40)36(46)51-24(4)52-38(47)44(31-17-16-30(53(6,48)49)20-33(31)50-5)37-41-34-18-13-28(21-43(34)42-37)27-9-7-25(8-10-27)19-32(45)23(3)26-11-14-29(39)15-12-26;/h7-18,20-24,35H,19,40H2,1-6H3;1H/t23-,24?,35+;/m1./s1.

What are the key properties of 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?

1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 782.29 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 160679637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).