2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate

C29H29BrFN7O7S — CID 126622199

IUPAC2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCOS(C)(=O)=O)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H29BrFN7O7S/c1-16(39)28-21-10-20(18-12-32-17(2)33-13-18)24(44-7-8-45-46(3,42)43)11-22(21)38(36-28)15-27(40)37-14-19(31)9-23(37)29(41)35-26-6-4-5-25(30)34-26/h4-6,10-13,19,23H,7-9,14-15H2,1-3H3,(H,34,35,41)/t19-,23+/m1/s1
InChIKeyYHZQIFUTCUGUPQ-XXBNENTESA-N
MW718.56 g/mol
LogP3.09
Rot. Bonds11

About 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate

2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate (PubChem CID 126622199) has the molecular formula C29H29BrFN7O7S and a molecular weight of 718.56 g/mol. Its IUPAC name is 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate
PubChem CID126622199
Molecular FormulaC29H29BrFN7O7S
Molecular Weight718.56 g/mol
Exact Mass717.10
IUPAC Name2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCOS(C)(=O)=O)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H29BrFN7O7S/c1-16(39)28-21-10-20(18-12-32-17(2)33-13-18)24(44-7-8-45-46(3,42)43)11-22(21)38(36-28)15-27(40)37-14-19(31)9-23(37)29(41)35-26-6-4-5-25(30)34-26/h4-6,10-13,19,23H,7-9,14-15H2,1-3H3,(H,34,35,41)/t19-,23+/m1/s1
InChIKeyYHZQIFUTCUGUPQ-XXBNENTESA-N
XLogP3.09
TPSA175.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate?
The IUPAC name of 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate (CID 126622199) is 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate.
What is the SMILES notation for 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate?
The canonical SMILES for 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCOS(C)(=O)=O)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate?
The InChIKey is YHZQIFUTCUGUPQ-XXBNENTESA-N. The full InChI is InChI=1S/C29H29BrFN7O7S/c1-16(39)28-21-10-20(18-12-32-17(2)33-13-18)24(44-7-8-45-46(3,42)43)11-22(21)38(36-28)15-27(40)37-14-19(31)9-23(37)29(41)35-26-6-4-5-25(30)34-26/h4-6,10-13,19,23H,7-9,14-15H2,1-3H3,(H,34,35,41)/t19-,23+/m1/s1.
What are the key properties of 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate?
2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate has a molecular weight of 718.56 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate is sourced from PubChem (CID 126622199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).