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

C33H33BrFN9O6 — CID 126654068

IUPAC6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOCCOCCNC(=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/C33H33BrFN9O6/c1-19(45)31-23-12-20(21-15-37-29-14-24(40-44(29)16-21)32(47)36-8-9-50-11-10-49-2)6-7-25(23)43(41-31)18-30(46)42-17-22(35)13-26(42)33(48)39-28-5-3-4-27(34)38-28/h3-7,12,14-16,22,26H,8-11,13,17-18H2,1-2H3,(H,36,47)(H,38,39,48)/t22-,26+/m1/s1
InChIKeyUGGYEOMXDQCEDU-GJZUVCINSA-N
MW750.59 g/mol
LogP3.08
Rot. Bonds13

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

6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 126654068) has the molecular formula C33H33BrFN9O6 and a molecular weight of 750.59 g/mol. Its IUPAC name is 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID126654068
Molecular FormulaC33H33BrFN9O6
Molecular Weight750.59 g/mol
Exact Mass749.17
IUPAC Name6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOCCOCCNC(=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/C33H33BrFN9O6/c1-19(45)31-23-12-20(21-15-37-29-14-24(40-44(29)16-21)32(47)36-8-9-50-11-10-49-2)6-7-25(23)43(41-31)18-30(46)42-17-22(35)13-26(42)33(48)39-28-5-3-4-27(34)38-28/h3-7,12,14-16,22,26H,8-11,13,17-18H2,1-2H3,(H,36,47)(H,38,39,48)/t22-,26+/m1/s1
InChIKeyUGGYEOMXDQCEDU-GJZUVCINSA-N
XLogP3.08
TPSA174.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 126654068) is 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is COCCOCCNC(=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 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is UGGYEOMXDQCEDU-GJZUVCINSA-N. The full InChI is InChI=1S/C33H33BrFN9O6/c1-19(45)31-23-12-20(21-15-37-29-14-24(40-44(29)16-21)32(47)36-8-9-50-11-10-49-2)6-7-25(23)43(41-31)18-30(46)42-17-22(35)13-26(42)33(48)39-28-5-3-4-27(34)38-28/h3-7,12,14-16,22,26H,8-11,13,17-18H2,1-2H3,(H,36,47)(H,38,39,48)/t22-,26+/m1/s1.
What are the key properties of 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 750.59 g/mol, XLogP of 3.08, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-N-[2-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 126654068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).