3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C21H24F5N4O2P — CID 171772329

IUPAC3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1(Cn2nc(C3CC3)c(C(F)(F)F)c2C(=O)Nc2ccnc(P(C)(C)=O)c2)CC(F)(F)C1
InChIInChI=1S/C21H24F5N4O2P/c1-19(9-20(22,23)10-19)11-30-17(15(21(24,25)26)16(29-30)12-4-5-12)18(31)28-13-6-7-27-14(8-13)33(2,3)32/h6-8,12H,4-5,9-11H2,1-3H3,(H,27,28,31)
InChIKeyTTZCCPWRGBMSEN-UHFFFAOYSA-N
MW490.41 g/mol
LogP5.11
Rot. Bonds6

About 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171772329) has the molecular formula C21H24F5N4O2P and a molecular weight of 490.41 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171772329
Molecular FormulaC21H24F5N4O2P
Molecular Weight490.41 g/mol
Exact Mass490.16
IUPAC Name3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1(Cn2nc(C3CC3)c(C(F)(F)F)c2C(=O)Nc2ccnc(P(C)(C)=O)c2)CC(F)(F)C1
InChIInChI=1S/C21H24F5N4O2P/c1-19(9-20(22,23)10-19)11-30-17(15(21(24,25)26)16(29-30)12-4-5-12)18(31)28-13-6-7-27-14(8-13)33(2,3)32/h6-8,12H,4-5,9-11H2,1-3H3,(H,27,28,31)
InChIKeyTTZCCPWRGBMSEN-UHFFFAOYSA-N
XLogP5.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171772329) is 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is CC1(Cn2nc(C3CC3)c(C(F)(F)F)c2C(=O)Nc2ccnc(P(C)(C)=O)c2)CC(F)(F)C1.
What is the InChIKey of 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is TTZCCPWRGBMSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N4O2P/c1-19(9-20(22,23)10-19)11-30-17(15(21(24,25)26)16(29-30)12-4-5-12)18(31)28-13-6-7-27-14(8-13)33(2,3)32/h6-8,12H,4-5,9-11H2,1-3H3,(H,27,28,31).
What are the key properties of 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 490.41 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171772329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).