3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide

C22H33F2N3O — CID 169169271

IUPAC3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide
SMILESCn1nc(CC2CC(F)(F)C2)c(C2CCC2)c1NC(=O)CC(C)(C)C1CCC1
InChIInChI=1S/C22H33F2N3O/c1-21(2,16-8-5-9-16)13-18(28)25-20-19(15-6-4-7-15)17(26-27(20)3)10-14-11-22(23,24)12-14/h14-16H,4-13H2,1-3H3,(H,25,28)
InChIKeyUREJERJMEFWOQN-UHFFFAOYSA-N
MW393.52 g/mol
LogP5.43
Rot. Bonds7

About 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide

3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide (PubChem CID 169169271) has the molecular formula C22H33F2N3O and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide
PubChem CID169169271
Molecular FormulaC22H33F2N3O
Molecular Weight393.52 g/mol
Exact Mass393.26
IUPAC Name3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide
SMILESCn1nc(CC2CC(F)(F)C2)c(C2CCC2)c1NC(=O)CC(C)(C)C1CCC1
InChIInChI=1S/C22H33F2N3O/c1-21(2,16-8-5-9-16)13-18(28)25-20-19(15-6-4-7-15)17(26-27(20)3)10-14-11-22(23,24)12-14/h14-16H,4-13H2,1-3H3,(H,25,28)
InChIKeyUREJERJMEFWOQN-UHFFFAOYSA-N
XLogP5.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide?
The IUPAC name of 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide (CID 169169271) is 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide.
What is the SMILES notation for 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide?
The canonical SMILES for 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide is Cn1nc(CC2CC(F)(F)C2)c(C2CCC2)c1NC(=O)CC(C)(C)C1CCC1.
What is the InChIKey of 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide?
The InChIKey is UREJERJMEFWOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O/c1-21(2,16-8-5-9-16)13-18(28)25-20-19(15-6-4-7-15)17(26-27(20)3)10-14-11-22(23,24)12-14/h14-16H,4-13H2,1-3H3,(H,25,28).
What are the key properties of 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide?
3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide has a molecular weight of 393.52 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide is sourced from PubChem (CID 169169271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).