1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide

C25H37FN4O3 — CID 70909354

IUPAC1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide
SMILESCC(C)(/C=C/n1ncc(C(=O)N[C@@H]2CCC3CC4C2C[C@]4(CO)C3)c1N1CCOCC1)CF
InChIInChI=1S/C25H37FN4O3/c1-24(2,15-26)5-6-30-23(29-7-9-33-10-8-29)19(14-27-30)22(32)28-21-4-3-17-11-20-18(21)13-25(20,12-17)16-31/h5-6,14,17-18,20-21,31H,3-4,7-13,15-16H2,1-2H3,(H,28,32)/b6-5+/t17?,18?,20?,21-,25+/m1/s1
InChIKeyQPRBWYDFHSTPJT-KQLTWXMXSA-N
MW460.59 g/mol
LogP3.10
Rot. Bonds7

About 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide

1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide (PubChem CID 70909354) has the molecular formula C25H37FN4O3 and a molecular weight of 460.59 g/mol. Its IUPAC name is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide
PubChem CID70909354
Molecular FormulaC25H37FN4O3
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide
SMILESCC(C)(/C=C/n1ncc(C(=O)N[C@@H]2CCC3CC4C2C[C@]4(CO)C3)c1N1CCOCC1)CF
InChIInChI=1S/C25H37FN4O3/c1-24(2,15-26)5-6-30-23(29-7-9-33-10-8-29)19(14-27-30)22(32)28-21-4-3-17-11-20-18(21)13-25(20,12-17)16-31/h5-6,14,17-18,20-21,31H,3-4,7-13,15-16H2,1-2H3,(H,28,32)/b6-5+/t17?,18?,20?,21-,25+/m1/s1
InChIKeyQPRBWYDFHSTPJT-KQLTWXMXSA-N
XLogP3.10
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide (CID 70909354) is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide is CC(C)(/C=C/n1ncc(C(=O)N[C@@H]2CCC3CC4C2C[C@]4(CO)C3)c1N1CCOCC1)CF.
What is the InChIKey of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The InChIKey is QPRBWYDFHSTPJT-KQLTWXMXSA-N. The full InChI is InChI=1S/C25H37FN4O3/c1-24(2,15-26)5-6-30-23(29-7-9-33-10-8-29)19(14-27-30)22(32)28-21-4-3-17-11-20-18(21)13-25(20,12-17)16-31/h5-6,14,17-18,20-21,31H,3-4,7-13,15-16H2,1-2H3,(H,28,32)/b6-5+/t17?,18?,20?,21-,25+/m1/s1.
What are the key properties of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide has a molecular weight of 460.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 70909354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).