N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide

C20H31F2N3O — CID 169169455

IUPACN-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide
SMILESC[C@H](c1nn(C)c(NC(=O)CC(C)(C)C)c1C1CCC1)C1CC(F)(F)C1
InChIInChI=1S/C20H31F2N3O/c1-12(14-9-20(21,22)10-14)17-16(13-7-6-8-13)18(25(5)24-17)23-15(26)11-19(2,3)4/h12-14H,6-11H2,1-5H3,(H,23,26)/t12-/m0/s1
InChIKeyKDTKMNFCTZRKJK-LBPRGKRZSA-N
MW367.48 g/mol
LogP5.21
Rot. Bonds5

About N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide

N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide (PubChem CID 169169455) has the molecular formula C20H31F2N3O and a molecular weight of 367.48 g/mol. Its IUPAC name is N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide
PubChem CID169169455
Molecular FormulaC20H31F2N3O
Molecular Weight367.48 g/mol
Exact Mass367.24
IUPAC NameN-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide
SMILESC[C@H](c1nn(C)c(NC(=O)CC(C)(C)C)c1C1CCC1)C1CC(F)(F)C1
InChIInChI=1S/C20H31F2N3O/c1-12(14-9-20(21,22)10-14)17-16(13-7-6-8-13)18(25(5)24-17)23-15(26)11-19(2,3)4/h12-14H,6-11H2,1-5H3,(H,23,26)/t12-/m0/s1
InChIKeyKDTKMNFCTZRKJK-LBPRGKRZSA-N
XLogP5.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide (CID 169169455) is N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide is C[C@H](c1nn(C)c(NC(=O)CC(C)(C)C)c1C1CCC1)C1CC(F)(F)C1.
What is the InChIKey of N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide?
The InChIKey is KDTKMNFCTZRKJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H31F2N3O/c1-12(14-9-20(21,22)10-14)17-16(13-7-6-8-13)18(25(5)24-17)23-15(26)11-19(2,3)4/h12-14H,6-11H2,1-5H3,(H,23,26)/t12-/m0/s1.
What are the key properties of N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide?
N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide has a molecular weight of 367.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-3-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 169169455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).