2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H24F2N4O5 — CID 137025880

IUPAC2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCC(F)F)cnn23)CC1
InChIInChI=1S/C19H24F2N4O5/c1-19(2,3)30-18(28)24-6-4-11(5-7-24)13-8-15(26)23-16-12(9-22-25(13)16)17(27)29-10-14(20)21/h8-9,11,14H,4-7,10H2,1-3H3,(H,23,26)
InChIKeyYZKULIAXYTWGKY-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.56
Rot. Bonds4

About 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137025880) has the molecular formula C19H24F2N4O5 and a molecular weight of 426.42 g/mol. Its IUPAC name is 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137025880
Molecular FormulaC19H24F2N4O5
Molecular Weight426.42 g/mol
Exact Mass426.17
IUPAC Name2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCC(F)F)cnn23)CC1
InChIInChI=1S/C19H24F2N4O5/c1-19(2,3)30-18(28)24-6-4-11(5-7-24)13-8-15(26)23-16-12(9-22-25(13)16)17(27)29-10-14(20)21/h8-9,11,14H,4-7,10H2,1-3H3,(H,23,26)
InChIKeyYZKULIAXYTWGKY-UHFFFAOYSA-N
XLogP2.56
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137025880) is 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCC(F)F)cnn23)CC1.
What is the InChIKey of 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YZKULIAXYTWGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O5/c1-19(2,3)30-18(28)24-6-4-11(5-7-24)13-8-15(26)23-16-12(9-22-25(13)16)17(27)29-10-14(20)21/h8-9,11,14H,4-7,10H2,1-3H3,(H,23,26).
What are the key properties of 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 426.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137025880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).