[2-methoxy-4-(trifluoromethoxy)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

C23H24F3N7O5 — CID 118394503

IUPAC[2-methoxy-4-(trifluoromethoxy)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
SMILESCOc1cc(OC(F)(F)F)ccc1COC(=O)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H24F3N7O5/c1-36-20-11-16(38-23(24,25)26)3-2-14(20)13-37-22(35)31-6-4-15-10-18(29-33(15)9-8-31)21(34)32-7-5-17-19(12-32)28-30-27-17/h2-3,10-11H,4-9,12-13H2,1H3,(H,27,28,30)
InChIKeyAXLWUENMTKLWHA-UHFFFAOYSA-N
MW535.48 g/mol
LogP2.30
Rot. Bonds5

About [2-methoxy-4-(trifluoromethoxy)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

[2-methoxy-4-(trifluoromethoxy)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 118394503) has the molecular formula C23H24F3N7O5 and a molecular weight of 535.48 g/mol. Its IUPAC name is [2-methoxy-4-(trifluoromethoxy)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[2-methoxy-4-(trifluoromethoxy)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 CID118394503
Molecular FormulaC23H24F3N7O5
Molecular Weight535.48 g/mol
Exact Mass535.18
IUPAC Name[2-methoxy-4-(trifluoromethoxy)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
SMILESCOc1cc(OC(F)(F)F)ccc1COC(=O)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H24F3N7O5/c1-36-20-11-16(38-23(24,25)26)3-2-14(20)13-37-22(35)31-6-4-15-10-18(29-33(15)9-8-31)21(34)32-7-5-17-19(12-32)28-30-27-17/h2-3,10-11H,4-9,12-13H2,1H3,(H,27,28,30)
InChIKeyAXLWUENMTKLWHA-UHFFFAOYSA-N
XLogP2.30
TPSA127.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-methoxy-4-(trifluoromethoxy)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-00092
CID 118394524
Chem-US-00100
CID 118394527
Chem-US-00103
CID 118394533
Chem-US-00091
CID 118394536
US10669285, Example 18
CID 118394537
Chem-US-00094
CID 118394551
Chem-US-00067
CID 118394553
Chem-US-00088
CID 118394559

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(trifluoromethoxy)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 [2-methoxy-4-(trifluoromethoxy)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 118394503) is [2-methoxy-4-(trifluoromethoxy)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 [2-methoxy-4-(trifluoromethoxy)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 [2-methoxy-4-(trifluoromethoxy)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 COc1cc(OC(F)(F)F)ccc1COC(=O)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of [2-methoxy-4-(trifluoromethoxy)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 AXLWUENMTKLWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O5/c1-36-20-11-16(38-23(24,25)26)3-2-14(20)13-37-22(35)31-6-4-15-10-18(29-33(15)9-8-31)21(34)32-7-5-17-19(12-32)28-30-27-17/h2-3,10-11H,4-9,12-13H2,1H3,(H,27,28,30).
What are the key properties of [2-methoxy-4-(trifluoromethoxy)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?
[2-methoxy-4-(trifluoromethoxy)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 535.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(trifluoromethoxy)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 118394503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).