3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C28H24FN7O5 — CID 71178453

IUPAC3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCNC(=O)C12CC3C1C1C2=CC31CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12
InChIInChI=1S/C28H24FN7O5/c1-30-25(39)28-8-13-21(28)20-14(28)7-27(13,20)11-32-24(38)18-6-16(34-22-15(29)10-33-36(18)22)23(37)31-9-12-3-4-19-17(5-12)35(2)26(40)41-19/h3-7,10,13,20-21H,8-9,11H2,1-2H3,(H,30,39)(H,31,37)(H,32,38)
InChIKeyMCRKMMYBRDVPEE-UHFFFAOYSA-N
MW557.54 g/mol
LogP0.91
Rot. Bonds7

About 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 71178453) has the molecular formula C28H24FN7O5 and a molecular weight of 557.54 g/mol. Its IUPAC name is 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID71178453
Molecular FormulaC28H24FN7O5
Molecular Weight557.54 g/mol
Exact Mass557.18
IUPAC Name3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCNC(=O)C12CC3C1C1C2=CC31CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12
InChIInChI=1S/C28H24FN7O5/c1-30-25(39)28-8-13-21(28)20-14(28)7-27(13,20)11-32-24(38)18-6-16(34-22-15(29)10-33-36(18)22)23(37)31-9-12-3-4-19-17(5-12)35(2)26(40)41-19/h3-7,10,13,20-21H,8-9,11H2,1-2H3,(H,30,39)(H,31,37)(H,32,38)
InChIKeyMCRKMMYBRDVPEE-UHFFFAOYSA-N
XLogP0.91
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462966
7-N-(cyclopropylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462658
7-N-(cyclopentylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462684
3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1-methylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461841
7-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 71172893
7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91219577
5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 70310795
7-N-[(3S)-1-tert-butyl-2-oxopyrrolidin-3-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461597
3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461303
3-amino-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90973986
7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588074
7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462597

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 71178453) is 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CNC(=O)C12CC3C1C1C2=CC31CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12.
What is the InChIKey of 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is MCRKMMYBRDVPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O5/c1-30-25(39)28-8-13-21(28)20-14(28)7-27(13,20)11-32-24(38)18-6-16(34-22-15(29)10-33-36(18)22)23(37)31-9-12-3-4-19-17(5-12)35(2)26(40)41-19/h3-7,10,13,20-21H,8-9,11H2,1-2H3,(H,30,39)(H,31,37)(H,32,38).
What are the key properties of 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 557.54 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[[6-(methylcarbamoyl)-3-tetracyclo[4.2.0.02,5.03,8]oct-4-enyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 71178453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).