methyl 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

C28H25BrFN7O5 — CID 126623195

IUPACmethyl 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
SMILESCOC(=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/C28H25BrFN7O5/c1-15(38)27-19-8-16(17-11-31-24(32-12-17)10-26(40)42-2)6-7-20(19)37(35-27)14-25(39)36-13-18(30)9-21(36)28(41)34-23-5-3-4-22(29)33-23/h3-8,11-12,18,21H,9-10,13-14H2,1-2H3,(H,33,34,41)/t18-,21+/m1/s1
InChIKeyAMUOXZZHQFGGGE-NQIIRXRSSA-N
MW638.45 g/mol
LogP3.15
Rot. Bonds8

About methyl 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

methyl 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 126623195) has the molecular formula C28H25BrFN7O5 and a molecular weight of 638.45 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID126623195
Molecular FormulaC28H25BrFN7O5
Molecular Weight638.45 g/mol
Exact Mass637.11
IUPAC Namemethyl 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
SMILESCOC(=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/C28H25BrFN7O5/c1-15(38)27-19-8-16(17-11-31-24(32-12-17)10-26(40)42-2)6-7-20(19)37(35-27)14-25(39)36-13-18(30)9-21(36)28(41)34-23-5-3-4-22(29)33-23/h3-8,11-12,18,21H,9-10,13-14H2,1-2H3,(H,33,34,41)/t18-,21+/m1/s1
InChIKeyAMUOXZZHQFGGGE-NQIIRXRSSA-N
XLogP3.15
TPSA149.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 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 methyl 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 methyl 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 126623195) is methyl 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 methyl 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 methyl 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 COC(=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 methyl 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 AMUOXZZHQFGGGE-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H25BrFN7O5/c1-15(38)27-19-8-16(17-11-31-24(32-12-17)10-26(40)42-2)6-7-20(19)37(35-27)14-25(39)36-13-18(30)9-21(36)28(41)34-23-5-3-4-22(29)33-23/h3-8,11-12,18,21H,9-10,13-14H2,1-2H3,(H,33,34,41)/t18-,21+/m1/s1.
What are the key properties of methyl 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?
methyl 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 638.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 126623195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).