N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide

C21H31F4N3O — CID 169169573

IUPACN-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide
SMILESCn1nc(CC2CC(F)(F)C2)c(CC(C)(C)C)c1NC(=O)CC1CCC(F)(F)C1
InChIInChI=1S/C21H31F4N3O/c1-19(2,3)12-15-16(7-14-10-21(24,25)11-14)27-28(4)18(15)26-17(29)8-13-5-6-20(22,23)9-13/h13-14H,5-12H2,1-4H3,(H,26,29)
InChIKeyPUEDWXUKOJKFHL-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.36
Rot. Bonds6

About N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide

N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide (PubChem CID 169169573) has the molecular formula C21H31F4N3O and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide.

Molecular Properties

Compound NameN-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide
PubChem CID169169573
Molecular FormulaC21H31F4N3O
Molecular Weight417.49 g/mol
Exact Mass417.24
IUPAC NameN-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide
SMILESCn1nc(CC2CC(F)(F)C2)c(CC(C)(C)C)c1NC(=O)CC1CCC(F)(F)C1
InChIInChI=1S/C21H31F4N3O/c1-19(2,3)12-15-16(7-14-10-21(24,25)11-14)27-28(4)18(15)26-17(29)8-13-5-6-20(22,23)9-13/h13-14H,5-12H2,1-4H3,(H,26,29)
InChIKeyPUEDWXUKOJKFHL-UHFFFAOYSA-N
XLogP5.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide?
The IUPAC name of N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide (CID 169169573) is N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide.
What is the SMILES notation for N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide?
The canonical SMILES for N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide is Cn1nc(CC2CC(F)(F)C2)c(CC(C)(C)C)c1NC(=O)CC1CCC(F)(F)C1.
What is the InChIKey of N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide?
The InChIKey is PUEDWXUKOJKFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F4N3O/c1-19(2,3)12-15-16(7-14-10-21(24,25)11-14)27-28(4)18(15)26-17(29)8-13-5-6-20(22,23)9-13/h13-14H,5-12H2,1-4H3,(H,26,29).
What are the key properties of N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide?
N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide has a molecular weight of 417.49 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,3-difluorocyclobutyl)methyl]-4-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclopentyl)acetamide is sourced from PubChem (CID 169169573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).