[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid

C23H24BrFN5O7P — CID 153298829

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-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)Nc2nc(Br)ccc2C)c2cc(OCP(=O)(O)O)ccc12
InChIInChI=1S/C23H24BrFN5O7P/c1-12-3-6-19(24)26-22(12)27-23(33)18-7-14(25)9-29(18)20(32)10-30-17-8-15(37-11-38(34,35)36)4-5-16(17)21(28-30)13(2)31/h3-6,8,14,18H,7,9-11H2,1-2H3,(H,26,27,33)(H2,34,35,36)/t14-,18+/m1/s1
InChIKeyQYBMMFZWJPOJCB-KDOFPFPSSA-N
MW612.35 g/mol
LogP2.80
Rot. Bonds8

About [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid

[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid (PubChem CID 153298829) has the molecular formula C23H24BrFN5O7P and a molecular weight of 612.35 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid
PubChem CID153298829
Molecular FormulaC23H24BrFN5O7P
Molecular Weight612.35 g/mol
Exact Mass611.06
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-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)Nc2nc(Br)ccc2C)c2cc(OCP(=O)(O)O)ccc12
InChIInChI=1S/C23H24BrFN5O7P/c1-12-3-6-19(24)26-22(12)27-23(33)18-7-14(25)9-29(18)20(32)10-30-17-8-15(37-11-38(34,35)36)4-5-16(17)21(28-30)13(2)31/h3-6,8,14,18H,7,9-11H2,1-2H3,(H,26,27,33)(H2,34,35,36)/t14-,18+/m1/s1
InChIKeyQYBMMFZWJPOJCB-KDOFPFPSSA-N
XLogP2.80
TPSA163.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.35
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid (CID 153298829) is [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-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)Nc2nc(Br)ccc2C)c2cc(OCP(=O)(O)O)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid?
The InChIKey is QYBMMFZWJPOJCB-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H24BrFN5O7P/c1-12-3-6-19(24)26-22(12)27-23(33)18-7-14(25)9-29(18)20(32)10-30-17-8-15(37-11-38(34,35)36)4-5-16(17)21(28-30)13(2)31/h3-6,8,14,18H,7,9-11H2,1-2H3,(H,26,27,33)(H2,34,35,36)/t14-,18+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid has a molecular weight of 612.35 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 153298829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).