methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C17H16F4N4O3 — CID 1256502

IUPACmethyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)F)C[C@@H](C(F)F)N2
InChIInChI=1S/C17H16F4N4O3/c1-28-17(27)8-4-2-3-5-9(8)23-16(26)11-7-13-22-10(14(18)19)6-12(15(20)21)25(13)24-11/h2-5,7,10,12,14-15,22H,6H2,1H3,(H,23,26)/t10-,12-/m0/s1
InChIKeyHZLXMOUYMDBSNR-JQWIXIFHSA-N
MW400.33 g/mol
LogP3.18
Rot. Bonds5

About methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 1256502) has the molecular formula C17H16F4N4O3 and a molecular weight of 400.33 g/mol. Its IUPAC name is methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID1256502
Molecular FormulaC17H16F4N4O3
Molecular Weight400.33 g/mol
Exact Mass400.12
IUPAC Namemethyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)F)C[C@@H](C(F)F)N2
InChIInChI=1S/C17H16F4N4O3/c1-28-17(27)8-4-2-3-5-9(8)23-16(26)11-7-13-22-10(14(18)19)6-12(15(20)21)25(13)24-11/h2-5,7,10,12,14-15,22H,6H2,1H3,(H,23,26)/t10-,12-/m0/s1
InChIKeyHZLXMOUYMDBSNR-JQWIXIFHSA-N
XLogP3.18
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 1256502) is methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)F)C[C@@H](C(F)F)N2.
What is the InChIKey of methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is HZLXMOUYMDBSNR-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H16F4N4O3/c1-28-17(27)8-4-2-3-5-9(8)23-16(26)11-7-13-22-10(14(18)19)6-12(15(20)21)25(13)24-11/h2-5,7,10,12,14-15,22H,6H2,1H3,(H,23,26)/t10-,12-/m0/s1.
What are the key properties of methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 400.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5S,7S)-5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1256502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).