tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate

C19H31F2N5O2 — CID 146598793

IUPACtert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CC(n3cc(N)c(C(F)F)n3)C2)CC1
InChIInChI=1S/C19H31F2N5O2/c1-19(2,3)28-18(27)25-8-5-13(6-9-25)4-7-24-10-14(11-24)26-12-15(22)16(23-26)17(20)21/h12-14,17H,4-11,22H2,1-3H3
InChIKeyHURBBKYLSNLNLK-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 146598793) has the molecular formula C19H31F2N5O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID146598793
Molecular FormulaC19H31F2N5O2
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Nametert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CC(n3cc(N)c(C(F)F)n3)C2)CC1
InChIInChI=1S/C19H31F2N5O2/c1-19(2,3)28-18(27)25-8-5-13(6-9-25)4-7-24-10-14(11-24)26-12-15(22)16(23-26)17(20)21/h12-14,17H,4-11,22H2,1-3H3
InChIKeyHURBBKYLSNLNLK-UHFFFAOYSA-N
XLogP3.30
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate (CID 146598793) is tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN2CC(n3cc(N)c(C(F)F)n3)C2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is HURBBKYLSNLNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N5O2/c1-19(2,3)28-18(27)25-8-5-13(6-9-25)4-7-24-10-14(11-24)26-12-15(22)16(23-26)17(20)21/h12-14,17H,4-11,22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146598793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).