[2-fluoro-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

C22H21F4N7O4 — CID 118394553

IUPAC[2-fluoro-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
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1F)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C22H21F4N7O4/c23-16-10-15(37-22(24,25)26)2-1-13(16)12-36-21(35)31-5-3-14-9-18(29-33(14)8-7-31)20(34)32-6-4-17-19(11-32)28-30-27-17/h1-2,9-10H,3-8,11-12H2,(H,27,28,30)
InChIKeyCSEVSASLEZRXDM-UHFFFAOYSA-N
MW523.45 g/mol
LogP2.43
Rot. Bonds4

About [2-fluoro-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-fluoro-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 118394553) has the molecular formula C22H21F4N7O4 and a molecular weight of 523.45 g/mol. Its IUPAC name is [2-fluoro-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-fluoro-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 CID118394553
Molecular FormulaC22H21F4N7O4
Molecular Weight523.45 g/mol
Exact Mass523.16
IUPAC Name[2-fluoro-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
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1F)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C22H21F4N7O4/c23-16-10-15(37-22(24,25)26)2-1-13(16)12-36-21(35)31-5-3-14-9-18(29-33(14)8-7-31)20(34)32-6-4-17-19(11-32)28-30-27-17/h1-2,9-10H,3-8,11-12H2,(H,27,28,30)
InChIKeyCSEVSASLEZRXDM-UHFFFAOYSA-N
XLogP2.43
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-fluoro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10669285, Example 3
CID 118394514
Chem-US-00068
CID 91933927
Chem-US-00093
CID 118394490
Chem-US-00095
CID 118394498
Chem-US-00070
CID 118394499
Chem-US-00101
CID 118394503
Chem-US-00085
CID 118394518
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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-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-fluoro-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 118394553) is [2-fluoro-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-fluoro-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-fluoro-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 O=C(OCc1ccc(OC(F)(F)F)cc1F)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of [2-fluoro-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 CSEVSASLEZRXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7O4/c23-16-10-15(37-22(24,25)26)2-1-13(16)12-36-21(35)31-5-3-14-9-18(29-33(14)8-7-31)20(34)32-6-4-17-19(11-32)28-30-27-17/h1-2,9-10H,3-8,11-12H2,(H,27,28,30).
What are the key properties of [2-fluoro-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-fluoro-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 523.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-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 118394553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).