ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate

C29H27BrFN7O5 — CID 126623032

IUPACethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C29H27BrFN7O5/c1-3-43-27(41)11-25-32-12-18(13-33-25)17-7-8-21-20(9-17)28(16(2)39)36-38(21)15-26(40)37-14-19(31)10-22(37)29(42)35-24-6-4-5-23(30)34-24/h4-9,12-13,19,22H,3,10-11,14-15H2,1-2H3,(H,34,35,42)/t19-,22+/m1/s1
InChIKeyGTMAOYCCKBSBKT-KNQAVFIVSA-N
MW652.48 g/mol
LogP3.54
Rot. Bonds9

About ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate

ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate (PubChem CID 126623032) has the molecular formula C29H27BrFN7O5 and a molecular weight of 652.48 g/mol. Its IUPAC name is ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate
PubChem CID126623032
Molecular FormulaC29H27BrFN7O5
Molecular Weight652.48 g/mol
Exact Mass651.12
IUPAC Nameethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C29H27BrFN7O5/c1-3-43-27(41)11-25-32-12-18(13-33-25)17-7-8-21-20(9-17)28(16(2)39)36-38(21)15-26(40)37-14-19(31)10-22(37)29(42)35-24-6-4-5-23(30)34-24/h4-9,12-13,19,22H,3,10-11,14-15H2,1-2H3,(H,34,35,42)/t19-,22+/m1/s1
InChIKeyGTMAOYCCKBSBKT-KNQAVFIVSA-N
XLogP3.54
TPSA149.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate (CID 126623032) is ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate is CCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.
What is the InChIKey of ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate?
The InChIKey is GTMAOYCCKBSBKT-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H27BrFN7O5/c1-3-43-27(41)11-25-32-12-18(13-33-25)17-7-8-21-20(9-17)28(16(2)39)36-38(21)15-26(40)37-14-19(31)10-22(37)29(42)35-24-6-4-5-23(30)34-24/h4-9,12-13,19,22H,3,10-11,14-15H2,1-2H3,(H,34,35,42)/t19-,22+/m1/s1.
What are the key properties of ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate?
ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate has a molecular weight of 652.48 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate is sourced from PubChem (CID 126623032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).