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

C27H23BrFN7O5 — CID 126623452

IUPACmethyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C27H23BrFN7O5/c1-14(37)24-18-8-15(16-10-30-25(31-11-16)27(40)41-2)6-7-19(18)36(34-24)13-23(38)35-12-17(29)9-20(35)26(39)33-22-5-3-4-21(28)32-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,32,33,39)/t17-,20+/m1/s1
InChIKeyNNVNBCMCGYSLOF-XLIONFOSSA-N
MW624.43 g/mol
LogP3.22
Rot. Bonds7

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

methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate (PubChem CID 126623452) has the molecular formula C27H23BrFN7O5 and a molecular weight of 624.43 g/mol. Its IUPAC name is methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate
PubChem CID126623452
Molecular FormulaC27H23BrFN7O5
Molecular Weight624.43 g/mol
Exact Mass623.09
IUPAC Namemethyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C27H23BrFN7O5/c1-14(37)24-18-8-15(16-10-30-25(31-11-16)27(40)41-2)6-7-19(18)36(34-24)13-23(38)35-12-17(29)9-20(35)26(39)33-22-5-3-4-21(28)32-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,32,33,39)/t17-,20+/m1/s1
InChIKeyNNVNBCMCGYSLOF-XLIONFOSSA-N
XLogP3.22
TPSA149.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate (CID 126623452) is methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate is COC(=O)c1ncc(-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 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate?
The InChIKey is NNVNBCMCGYSLOF-XLIONFOSSA-N. The full InChI is InChI=1S/C27H23BrFN7O5/c1-14(37)24-18-8-15(16-10-30-25(31-11-16)27(40)41-2)6-7-19(18)36(34-24)13-23(38)35-12-17(29)9-20(35)26(39)33-22-5-3-4-21(28)32-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,32,33,39)/t17-,20+/m1/s1.
What are the key properties of methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate?
methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate has a molecular weight of 624.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 126623452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).