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

C25H28BrFN5O6P — CID 153298495

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethyl-ethylphosphinic acid
SMILESCCP(=O)(O)COc1ccc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3nc(Br)ccc3C)c2c1
InChIInChI=1S/C25H28BrFN5O6P/c1-4-39(36,37)13-38-17-6-7-18-19(10-17)32(30-23(18)15(3)33)12-22(34)31-11-16(27)9-20(31)25(35)29-24-14(2)5-8-21(26)28-24/h5-8,10,16,20H,4,9,11-13H2,1-3H3,(H,36,37)(H,28,29,35)/t16-,20+/m1/s1
InChIKeyISRDTLZRDKFDQD-UZLBHIALSA-N
MW624.40 g/mol
LogP3.91
Rot. Bonds9

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

[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethyl-ethylphosphinic acid (PubChem CID 153298495) has the molecular formula C25H28BrFN5O6P and a molecular weight of 624.40 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]oxymethyl-ethylphosphinic 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]oxymethyl-ethylphosphinic acid
PubChem CID153298495
Molecular FormulaC25H28BrFN5O6P
Molecular Weight624.40 g/mol
Exact Mass623.09
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]oxymethyl-ethylphosphinic acid
SMILESCCP(=O)(O)COc1ccc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3nc(Br)ccc3C)c2c1
InChIInChI=1S/C25H28BrFN5O6P/c1-4-39(36,37)13-38-17-6-7-18-19(10-17)32(30-23(18)15(3)33)12-22(34)31-11-16(27)9-20(31)25(35)29-24-14(2)5-8-21(26)28-24/h5-8,10,16,20H,4,9,11-13H2,1-3H3,(H,36,37)(H,28,29,35)/t16-,20+/m1/s1
InChIKeyISRDTLZRDKFDQD-UZLBHIALSA-N
XLogP3.91
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
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]oxymethyl-ethylphosphinic 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]oxymethyl-ethylphosphinic acid (CID 153298495) is [3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethyl-ethylphosphinic 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]oxymethyl-ethylphosphinic 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]oxymethyl-ethylphosphinic acid is CCP(=O)(O)COc1ccc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3nc(Br)ccc3C)c2c1.
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]oxymethyl-ethylphosphinic acid?
The InChIKey is ISRDTLZRDKFDQD-UZLBHIALSA-N. The full InChI is InChI=1S/C25H28BrFN5O6P/c1-4-39(36,37)13-38-17-6-7-18-19(10-17)32(30-23(18)15(3)33)12-22(34)31-11-16(27)9-20(31)25(35)29-24-14(2)5-8-21(26)28-24/h5-8,10,16,20H,4,9,11-13H2,1-3H3,(H,36,37)(H,28,29,35)/t16-,20+/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]oxymethyl-ethylphosphinic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-6-yl]oxymethyl-ethylphosphinic acid has a molecular weight of 624.40 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 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]oxymethyl-ethylphosphinic acid is sourced from PubChem (CID 153298495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).