N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide

C22H24F3N3O — CID 172633809

IUPACN-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(C2CCC2)c1NC(=O)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C22H24F3N3O/c1-28-19(26-20(29)15-9-21(10-15)11-22(24,25)12-21)17(13-3-2-4-13)18(27-28)14-5-7-16(23)8-6-14/h5-8,13,15H,2-4,9-12H2,1H3,(H,26,29)
InChIKeyBYABSFZOZCEHSH-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.26
Rot. Bonds4

About N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide

N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide (PubChem CID 172633809) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
PubChem CID172633809
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC NameN-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(C2CCC2)c1NC(=O)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C22H24F3N3O/c1-28-19(26-20(29)15-9-21(10-15)11-22(24,25)12-21)17(13-3-2-4-13)18(27-28)14-5-7-16(23)8-6-14/h5-8,13,15H,2-4,9-12H2,1H3,(H,26,29)
InChIKeyBYABSFZOZCEHSH-UHFFFAOYSA-N
XLogP5.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-cyclobutyl-3-(3,4-difluorophenyl)-1-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea
CID 172633878
N-[4-cyclobutyl-3-(2-fluorophenyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 169169454
1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea
CID 169169761
N-[4-cyclobutyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
CID 172633900
trans-(1S,2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 172633597
(3S)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-methylpentanamide
CID 172633624
(2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide
CID 172633541
(1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-2-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 169169357
N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
CID 174060387
(1S)-N-[5-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 169169816
N-[4-cyclobutyl-2-methyl-5-(3-phenylcyclobutyl)pyrazol-3-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 172633793
N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 169169765

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide (CID 172633809) is N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide is Cn1nc(-c2ccc(F)cc2)c(C2CCC2)c1NC(=O)C1CC2(C1)CC(F)(F)C2.
What is the InChIKey of N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide?
The InChIKey is BYABSFZOZCEHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-28-19(26-20(29)15-9-21(10-15)11-22(24,25)12-21)17(13-3-2-4-13)18(27-28)14-5-7-16(23)8-6-14/h5-8,13,15H,2-4,9-12H2,1H3,(H,26,29).
What are the key properties of N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide?
N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 172633809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).