[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

C23H24F3N7O4 — CID 118394533

IUPAC[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESO=C(OCc1ccc(OCC(F)(F)F)cc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H24F3N7O4/c24-23(25,26)14-37-17-3-1-15(2-4-17)13-36-22(35)31-7-5-16-11-19(29-33(16)10-9-31)21(34)32-8-6-18-20(12-32)28-30-27-18/h1-4,11H,5-10,12-14H2,(H,27,28,30)
InChIKeyGUFUZIDKSKHVPB-UHFFFAOYSA-N
MW519.48 g/mol
LogP2.34
Rot. Bonds5

About [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (PubChem CID 118394533) has the molecular formula C23H24F3N7O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
PubChem CID118394533
Molecular FormulaC23H24F3N7O4
Molecular Weight519.48 g/mol
Exact Mass519.18
IUPAC Name[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESO=C(OCc1ccc(OCC(F)(F)F)cc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H24F3N7O4/c24-23(25,26)14-37-17-3-1-15(2-4-17)13-36-22(35)31-7-5-16-11-19(29-33(16)10-9-31)21(34)32-8-6-18-20(12-32)28-30-27-18/h1-4,11H,5-10,12-14H2,(H,27,28,30)
InChIKeyGUFUZIDKSKHVPB-UHFFFAOYSA-N
XLogP2.34
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate with MolForge

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Related Compounds

US10669285, Example 3
CID 118394514
Chem-US-00068
CID 91933927
Chem-US-00093
CID 118394490
Chem-US-00095
CID 118394498
Chem-US-00101
CID 118394503
Chem-US-00085
CID 118394518
Chem-US-00092
CID 118394524
Chem-US-00100
CID 118394527
Chem-US-00091
CID 118394536
US10669285, Example 18
CID 118394537
Chem-US-00094
CID 118394551
Chem-US-00067
CID 118394553

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (CID 118394533) is [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.
What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The canonical SMILES for [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is O=C(OCc1ccc(OCC(F)(F)F)cc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The InChIKey is GUFUZIDKSKHVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O4/c24-23(25,26)14-37-17-3-1-15(2-4-17)13-36-22(35)31-7-5-16-11-19(29-33(16)10-9-31)21(34)32-8-6-18-20(12-32)28-30-27-18/h1-4,11H,5-10,12-14H2,(H,27,28,30).
What are the key properties of [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate has a molecular weight of 519.48 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is sourced from PubChem (CID 118394533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).