[4-(difluoromethoxy)-3-fluorophenyl]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

C22H22F3N7O4 — CID 118394551

IUPAC[4-(difluoromethoxy)-3-fluorophenyl]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)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C22H22F3N7O4/c23-15-9-13(1-2-19(15)36-21(24)25)12-35-22(34)30-5-3-14-10-17(28-32(14)8-7-30)20(33)31-6-4-16-18(11-31)27-29-26-16/h1-2,9-10,21H,3-8,11-12H2,(H,26,27,29)
InChIKeyPRWLPVCFKAAQDK-UHFFFAOYSA-N
MW505.46 g/mol
LogP2.14
Rot. Bonds5

About [4-(difluoromethoxy)-3-fluorophenyl]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-(difluoromethoxy)-3-fluorophenyl]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 118394551) has the molecular formula C22H22F3N7O4 and a molecular weight of 505.46 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-fluorophenyl]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-(difluoromethoxy)-3-fluorophenyl]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 CID118394551
Molecular FormulaC22H22F3N7O4
Molecular Weight505.46 g/mol
Exact Mass505.17
IUPAC Name[4-(difluoromethoxy)-3-fluorophenyl]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)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C22H22F3N7O4/c23-15-9-13(1-2-19(15)36-21(24)25)12-35-22(34)30-5-3-14-10-17(28-32(14)8-7-30)20(33)31-6-4-16-18(11-31)27-29-26-16/h1-2,9-10,21H,3-8,11-12H2,(H,26,27,29)
InChIKeyPRWLPVCFKAAQDK-UHFFFAOYSA-N
XLogP2.14
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(difluoromethoxy)-3-fluorophenyl]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-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 [4-(difluoromethoxy)-3-fluorophenyl]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-(difluoromethoxy)-3-fluorophenyl]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 118394551) is [4-(difluoromethoxy)-3-fluorophenyl]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-(difluoromethoxy)-3-fluorophenyl]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-(difluoromethoxy)-3-fluorophenyl]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)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of [4-(difluoromethoxy)-3-fluorophenyl]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 PRWLPVCFKAAQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O4/c23-15-9-13(1-2-19(15)36-21(24)25)12-35-22(34)30-5-3-14-10-17(28-32(14)8-7-30)20(33)31-6-4-16-18(11-31)27-29-26-16/h1-2,9-10,21H,3-8,11-12H2,(H,26,27,29).
What are the key properties of [4-(difluoromethoxy)-3-fluorophenyl]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-(difluoromethoxy)-3-fluorophenyl]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 505.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-fluorophenyl]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 118394551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).