tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate

C15H22F2N4O3 — CID 164630420

IUPACtert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate
SMILESC[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)NCC(=O)OC(C)(C)C)c2N1
InChIInChI=1S/C15H22F2N4O3/c1-8-5-10(12(16)17)21-13(20-8)9(6-19-21)14(23)18-7-11(22)24-15(2,3)4/h6,8,10,12,20H,5,7H2,1-4H3,(H,18,23)/t8-,10-/m0/s1
InChIKeyHBKVAHUUKQLVER-WPRPVWTQSA-N
MW344.36 g/mol
LogP1.96
Rot. Bonds4

About tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate

tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate (PubChem CID 164630420) has the molecular formula C15H22F2N4O3 and a molecular weight of 344.36 g/mol. Its IUPAC name is tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate
PubChem CID164630420
Molecular FormulaC15H22F2N4O3
Molecular Weight344.36 g/mol
Exact Mass344.17
IUPAC Nametert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate
SMILESC[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)NCC(=O)OC(C)(C)C)c2N1
InChIInChI=1S/C15H22F2N4O3/c1-8-5-10(12(16)17)21-13(20-8)9(6-19-21)14(23)18-7-11(22)24-15(2,3)4/h6,8,10,12,20H,5,7H2,1-4H3,(H,18,23)/t8-,10-/m0/s1
InChIKeyHBKVAHUUKQLVER-WPRPVWTQSA-N
XLogP1.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate (CID 164630420) is tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate is C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)NCC(=O)OC(C)(C)C)c2N1.
What is the InChIKey of tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate?
The InChIKey is HBKVAHUUKQLVER-WPRPVWTQSA-N. The full InChI is InChI=1S/C15H22F2N4O3/c1-8-5-10(12(16)17)21-13(20-8)9(6-19-21)14(23)18-7-11(22)24-15(2,3)4/h6,8,10,12,20H,5,7H2,1-4H3,(H,18,23)/t8-,10-/m0/s1.
What are the key properties of tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate?
tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate has a molecular weight of 344.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate is sourced from PubChem (CID 164630420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).