methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate

C28H25BrFN7O5 — CID 135317979

IUPACmethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)c12
InChIInChI=1S/C28H25BrFN7O5/c1-14(38)25-19-7-16(17-10-31-15(2)32-11-17)8-20(28(41)42-3)26(19)37(35-25)13-24(39)36-12-18(30)9-21(36)27(40)34-23-6-4-5-22(29)33-23/h4-8,10-11,18,21H,9,12-13H2,1-3H3,(H,33,34,40)/t18-,21+/m1/s1
InChIKeyXDKBRTFTHDCPBN-NQIIRXRSSA-N
MW638.45 g/mol
LogP3.53
Rot. Bonds7

About methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate

methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate (PubChem CID 135317979) has the molecular formula C28H25BrFN7O5 and a molecular weight of 638.45 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate
PubChem CID135317979
Molecular FormulaC28H25BrFN7O5
Molecular Weight638.45 g/mol
Exact Mass637.11
IUPAC Namemethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)c12
InChIInChI=1S/C28H25BrFN7O5/c1-14(38)25-19-7-16(17-10-31-15(2)32-11-17)8-20(28(41)42-3)26(19)37(35-25)13-24(39)36-12-18(30)9-21(36)27(40)34-23-6-4-5-22(29)33-23/h4-8,10-11,18,21H,9,12-13H2,1-3H3,(H,33,34,40)/t18-,21+/m1/s1
InChIKeyXDKBRTFTHDCPBN-NQIIRXRSSA-N
XLogP3.53
TPSA149.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate (CID 135317979) is methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate is COC(=O)c1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)c12.
What is the InChIKey of methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate?
The InChIKey is XDKBRTFTHDCPBN-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H25BrFN7O5/c1-14(38)25-19-7-16(17-10-31-15(2)32-11-17)8-20(28(41)42-3)26(19)37(35-25)13-24(39)36-12-18(30)9-21(36)27(40)34-23-6-4-5-22(29)33-23/h4-8,10-11,18,21H,9,12-13H2,1-3H3,(H,33,34,40)/t18-,21+/m1/s1.
What are the key properties of methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate?
methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate has a molecular weight of 638.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate is sourced from PubChem (CID 135317979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).