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

C20H26F2N4O5 — CID 137025671

IUPAC2,2-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(F)(F)COC(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C20H26F2N4O5/c1-19(2,3)31-18(29)25-7-5-12(6-8-25)14-9-15(27)24-16-13(10-23-26(14)16)17(28)30-11-20(4,21)22/h9-10,12H,5-8,11H2,1-4H3,(H,24,27)
InChIKeyNNKHTPPGERFHDC-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.95
Rot. Bonds4

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

2,2-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137025671) has the molecular formula C20H26F2N4O5 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2,2-difluoropropyl 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-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137025671
Molecular FormulaC20H26F2N4O5
Molecular Weight440.45 g/mol
Exact Mass440.19
IUPAC Name2,2-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(F)(F)COC(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C20H26F2N4O5/c1-19(2,3)31-18(29)25-7-5-12(6-8-25)14-9-15(27)24-16-13(10-23-26(14)16)17(28)30-11-20(4,21)22/h9-10,12H,5-8,11H2,1-4H3,(H,24,27)
InChIKeyNNKHTPPGERFHDC-UHFFFAOYSA-N
XLogP2.95
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10118930, Example 101
CID 137018280
US10118930, Example 352
CID 137018395
US10118930, Example 354
CID 137018397
US10118930, Example 353
CID 137018542
US10118930, Example 355
CID 137018549
US10118930, Example 103
CID 137018571
US10118930, Example 463
CID 137018607
US10118930, Example 326
CID 137018650
US10118930, Example 289
CID 137018651
US10118930, Example 362
CID 137018668
US10118930, Example 99
CID 137018285
US10118930, Example 92
CID 137018339

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 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-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137025671) is 2,2-difluoropropyl 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-difluoropropyl 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-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(F)(F)COC(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12.
What is the InChIKey of 2,2-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is NNKHTPPGERFHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O5/c1-19(2,3)31-18(29)25-7-5-12(6-8-25)14-9-15(27)24-16-13(10-23-26(14)16)17(28)30-11-20(4,21)22/h9-10,12H,5-8,11H2,1-4H3,(H,24,27).
What are the key properties of 2,2-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2,2-difluoropropyl 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 440.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 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 137025671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).