3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide

C23H26F5N3O2 — CID 169169775

IUPAC3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide
SMILESCn1nc(NC(=O)CC(C)(C)C2CC2)c(C2CC(F)(F)C2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F5N3O2/c1-21(2,15-6-7-15)12-17(32)29-20-18(14-10-22(24,25)11-14)19(31(3)30-20)13-4-8-16(9-5-13)33-23(26,27)28/h4-5,8-9,14-15H,6-7,10-12H2,1-3H3,(H,29,30,32)
InChIKeyKNNFMHHINKKBNE-UHFFFAOYSA-N
MW471.47 g/mol
LogP6.26
Rot. Bonds7

About 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide

3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide (PubChem CID 169169775) has the molecular formula C23H26F5N3O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide
PubChem CID169169775
Molecular FormulaC23H26F5N3O2
Molecular Weight471.47 g/mol
Exact Mass471.19
IUPAC Name3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide
SMILESCn1nc(NC(=O)CC(C)(C)C2CC2)c(C2CC(F)(F)C2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F5N3O2/c1-21(2,15-6-7-15)12-17(32)29-20-18(14-10-22(24,25)11-14)19(31(3)30-20)13-4-8-16(9-5-13)33-23(26,27)28/h4-5,8-9,14-15H,6-7,10-12H2,1-3H3,(H,29,30,32)
InChIKeyKNNFMHHINKKBNE-UHFFFAOYSA-N
XLogP6.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-cyclobutyl-1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
CID 176762814
N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
CID 172633521
(3S)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-methylpentanamide
CID 172633624
N-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-2-yl]-3,3-dimethylbutanamide
CID 66991059
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 111976217
N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-(1-methoxycyclobutyl)acetamide
CID 169169856
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-4-(trifluoromethoxy)benzamide
CID 95986148
3-cyano-N-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-2-yl]-3-methylbutanamide
CID 66991766
2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
CID 172633838
N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide
CID 177250906
(2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide
CID 172633618
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide?
The IUPAC name of 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide (CID 169169775) is 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide?
The canonical SMILES for 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide is Cn1nc(NC(=O)CC(C)(C)C2CC2)c(C2CC(F)(F)C2)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide?
The InChIKey is KNNFMHHINKKBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N3O2/c1-21(2,15-6-7-15)12-17(32)29-20-18(14-10-22(24,25)11-14)19(31(3)30-20)13-4-8-16(9-5-13)33-23(26,27)28/h4-5,8-9,14-15H,6-7,10-12H2,1-3H3,(H,29,30,32).
What are the key properties of 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide?
3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide has a molecular weight of 471.47 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[4-(3,3-difluorocyclobutyl)-1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 169169775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).