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-carboxamide

C28H23BrFN9O4 — CID 126623395

IUPAC6-[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-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(N)=O)nn4c3)cc12
InChIInChI=1S/C28H23BrFN9O4/c1-14(40)26-18-7-15(16-10-32-24-9-19(27(31)42)35-39(24)11-16)5-6-20(18)38(36-26)13-25(41)37-12-17(30)8-21(37)28(43)34-23-4-2-3-22(29)33-23/h2-7,9-11,17,21H,8,12-13H2,1H3,(H2,31,42)(H,33,34,43)/t17-,21+/m1/s1
InChIKeyDMXSENAFRNXUTC-UTKZUKDTSA-N
MW648.45 g/mol
LogP2.78
Rot. Bonds7

About 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-carboxamide

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-carboxamide (PubChem CID 126623395) has the molecular formula C28H23BrFN9O4 and a molecular weight of 648.45 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]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]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID126623395
Molecular FormulaC28H23BrFN9O4
Molecular Weight648.45 g/mol
Exact Mass647.10
IUPAC Name6-[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-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(N)=O)nn4c3)cc12
InChIInChI=1S/C28H23BrFN9O4/c1-14(40)26-18-7-15(16-10-32-24-9-19(27(31)42)35-39(24)11-16)5-6-20(18)38(36-26)13-25(41)37-12-17(30)8-21(37)28(43)34-23-4-2-3-22(29)33-23/h2-7,9-11,17,21H,8,12-13H2,1H3,(H2,31,42)(H,33,34,43)/t17-,21+/m1/s1
InChIKeyDMXSENAFRNXUTC-UTKZUKDTSA-N
XLogP2.78
TPSA170.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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]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]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 126623395) is 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-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]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]pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(N)=O)nn4c3)cc12.
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]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DMXSENAFRNXUTC-UTKZUKDTSA-N. The full InChI is InChI=1S/C28H23BrFN9O4/c1-14(40)26-18-7-15(16-10-32-24-9-19(27(31)42)35-39(24)11-16)5-6-20(18)38(36-26)13-25(41)37-12-17(30)8-21(37)28(43)34-23-4-2-3-22(29)33-23/h2-7,9-11,17,21H,8,12-13H2,1H3,(H2,31,42)(H,33,34,43)/t17-,21+/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]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]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 648.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 126623395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).