[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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane

C₄₁H₄₇FIN₅O₈S — CID 159640637

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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane

[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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane (PubChem CID 159640637) has the molecular formula C₄₁H₄₇FIN₅O₈S and a molecular weight of 915.82 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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane.

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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane
• PubChem CID: 159640637
• Molecular Formula: C₄₁H₄₇FIN₅O₈S
• Molecular Weight: 915.82 g/mol
• Exact Mass: 915.22
• 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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane
• SMILES: CI.COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(OC(=O)[C@@H](N)C(C)C)C(C)C)c1nc2ccc(-c3ccc(CC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C40H44FN5O8S.CH3I/c1-23(2)36(42)37(48)53-38(24(3)4)54-40(49)46(32-18-17-31(55(7,50)51)21-34(32)52-6)39-43-35-19-14-29(22-45(35)44-39)28-10-8-26(9-11-28)20-33(47)25(5)27-12-15-30(41)16-13-27;1-2/h8-19,21-25,36,38H,20,42H2,1-7H3;1H3/t25-,36+,38?;/m1./s1
• InChIKey: MQHQYIICYKYDRY-VCXXMTEHSA-N
• XLogP: 7.70
• TPSA: 172.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.82
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane?

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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane (CID 159640637) 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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane.

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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane?

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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane is CI.COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(OC(=O)[C@@H](N)C(C)C)C(C)C)c1nc2ccc(-c3ccc(CC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1.

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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane?

The InChIKey is MQHQYIICYKYDRY-VCXXMTEHSA-N. The full InChI is InChI=1S/C40H44FN5O8S.CH3I/c1-23(2)36(42)37(48)53-38(24(3)4)54-40(49)46(32-18-17-31(55(7,50)51)21-34(32)52-6)39-43-35-19-14-29(22-45(35)44-39)28-10-8-26(9-11-28)20-33(47)25(5)27-12-15-30(41)16-13-27;1-2/h8-19,21-25,36,38H,20,42H2,1-7H3;1H3/t25-,36+,38?;/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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane?

[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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane has a molecular weight of 915.82 g/mol, XLogP of 7.70, 14 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]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane is sourced from PubChem (CID 159640637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159640637 — identifiers, structure, computed properties (public domain)

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