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

C30H26BrFN8O5 — CID 126623527

IUPACethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1
InChIInChI=1S/C30H26BrFN8O5/c1-3-45-30(44)21-11-26-33-12-18(13-40(26)36-21)17-7-8-22-20(9-17)28(16(2)41)37-39(22)15-27(42)38-14-19(32)10-23(38)29(43)35-25-6-4-5-24(31)34-25/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,34,35,43)/t19-,23+/m1/s1
InChIKeyUPMSBRCMNCNZHX-XXBNENTESA-N
MW677.49 g/mol
LogP3.86
Rot. Bonds8

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

ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 126623527) has the molecular formula C30H26BrFN8O5 and a molecular weight of 677.49 g/mol. Its IUPAC name is ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID126623527
Molecular FormulaC30H26BrFN8O5
Molecular Weight677.49 g/mol
Exact Mass676.12
IUPAC Nameethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1
InChIInChI=1S/C30H26BrFN8O5/c1-3-45-30(44)21-11-26-33-12-18(13-40(26)36-21)17-7-8-22-20(9-17)28(16(2)41)37-39(22)15-27(42)38-14-19(32)10-23(38)29(43)35-25-6-4-5-24(31)34-25/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,34,35,43)/t19-,23+/m1/s1
InChIKeyUPMSBRCMNCNZHX-XXBNENTESA-N
XLogP3.86
TPSA153.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 126623527) is ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1.
What is the InChIKey of ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is UPMSBRCMNCNZHX-XXBNENTESA-N. The full InChI is InChI=1S/C30H26BrFN8O5/c1-3-45-30(44)21-11-26-33-12-18(13-40(26)36-21)17-7-8-22-20(9-17)28(16(2)41)37-39(22)15-27(42)38-14-19(32)10-23(38)29(43)35-25-6-4-5-24(31)34-25/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,34,35,43)/t19-,23+/m1/s1.
What are the key properties of ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 677.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 126623527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).