[3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate

C21H17F3N4O3 — CID 69158286

IUPAC[3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate
SMILESO=C1NCCCn2nc(-c3ccnc(-c4cccc(COC(=O)C(F)(F)F)c4)c3)cc21
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)20(30)31-12-13-3-1-4-14(9-13)16-10-15(5-7-25-16)17-11-18-19(29)26-6-2-8-28(18)27-17/h1,3-5,7,9-11H,2,6,8,12H2,(H,26,29)
InChIKeyFVSXJJOQMKJHHM-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.35
Rot. Bonds4

About [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate

[3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 69158286) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID69158286
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name[3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate
SMILESO=C1NCCCn2nc(-c3ccnc(-c4cccc(COC(=O)C(F)(F)F)c4)c3)cc21
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)20(30)31-12-13-3-1-4-14(9-13)16-10-15(5-7-25-16)17-11-18-19(29)26-6-2-8-28(18)27-17/h1,3-5,7,9-11H,2,6,8,12H2,(H,26,29)
InChIKeyFVSXJJOQMKJHHM-UHFFFAOYSA-N
XLogP3.35
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate (CID 69158286) is [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate is O=C1NCCCn2nc(-c3ccnc(-c4cccc(COC(=O)C(F)(F)F)c4)c3)cc21.
What is the InChIKey of [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is FVSXJJOQMKJHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)20(30)31-12-13-3-1-4-14(9-13)16-10-15(5-7-25-16)17-11-18-19(29)26-6-2-8-28(18)27-17/h1,3-5,7,9-11H,2,6,8,12H2,(H,26,29).
What are the key properties of [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate?
[3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 430.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2-pyridinyl]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 69158286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).