4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid

C19H31F2N5O2 — CID 146599561

IUPAC4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(CCN2CC(n3cc(N)c(C(F)F)n3)C2)CCN1C(=O)O
InChIInChI=1S/C19H31F2N5O2/c1-19(2,3)15-8-12(5-7-25(15)18(27)28)4-6-24-9-13(10-24)26-11-14(22)16(23-26)17(20)21/h11-13,15,17H,4-10,22H2,1-3H3,(H,27,28)
InChIKeyFYKQLFCCGOMVBJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.45
Rot. Bonds5

About 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid

4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 146599561) has the molecular formula C19H31F2N5O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID146599561
Molecular FormulaC19H31F2N5O2
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(CCN2CC(n3cc(N)c(C(F)F)n3)C2)CCN1C(=O)O
InChIInChI=1S/C19H31F2N5O2/c1-19(2,3)15-8-12(5-7-25(15)18(27)28)4-6-24-9-13(10-24)26-11-14(22)16(23-26)17(20)21/h11-13,15,17H,4-10,22H2,1-3H3,(H,27,28)
InChIKeyFYKQLFCCGOMVBJ-UHFFFAOYSA-N
XLogP3.45
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid (CID 146599561) is 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(CCN2CC(n3cc(N)c(C(F)F)n3)C2)CCN1C(=O)O.
What is the InChIKey of 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is FYKQLFCCGOMVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N5O2/c1-19(2,3)15-8-12(5-7-25(15)18(27)28)4-6-24-9-13(10-24)26-11-14(22)16(23-26)17(20)21/h11-13,15,17H,4-10,22H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid?
4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 146599561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).