[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid

C24H24ClF2N4O7P — CID 147646671

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12
InChIInChI=1S/C24H24ClF2N4O7P/c1-13(32)23-17-6-5-16(38-12-39(35,36)37)8-19(17)31(29-23)11-21(33)30-10-15(26)7-20(30)24(34)28-9-14-3-2-4-18(25)22(14)27/h2-6,8,15,20H,7,9-12H2,1H3,(H,28,34)(H2,35,36,37)/t15-,20+/m1/s1
InChIKeyGIRQOAGOHNQMJE-QRWLVFNGSA-N
MW584.90 g/mol
LogP2.80
Rot. Bonds9

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid (PubChem CID 147646671) has the molecular formula C24H24ClF2N4O7P and a molecular weight of 584.90 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid
PubChem CID147646671
Molecular FormulaC24H24ClF2N4O7P
Molecular Weight584.90 g/mol
Exact Mass584.10
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12
InChIInChI=1S/C24H24ClF2N4O7P/c1-13(32)23-17-6-5-16(38-12-39(35,36)37)8-19(17)31(29-23)11-21(33)30-10-15(26)7-20(30)24(34)28-9-14-3-2-4-18(25)22(14)27/h2-6,8,15,20H,7,9-12H2,1H3,(H,28,34)(H2,35,36,37)/t15-,20+/m1/s1
InChIKeyGIRQOAGOHNQMJE-QRWLVFNGSA-N
XLogP2.80
TPSA151.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.90
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid (CID 147646671) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid?
The InChIKey is GIRQOAGOHNQMJE-QRWLVFNGSA-N. The full InChI is InChI=1S/C24H24ClF2N4O7P/c1-13(32)23-17-6-5-16(38-12-39(35,36)37)8-19(17)31(29-23)11-21(33)30-10-15(26)7-20(30)24(34)28-9-14-3-2-4-18(25)22(14)27/h2-6,8,15,20H,7,9-12H2,1H3,(H,28,34)(H2,35,36,37)/t15-,20+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid has a molecular weight of 584.90 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 147646671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).