(3,4-difluorophenyl)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

C21H21F2N7O3 — CID 118394490

IUPAC(3,4-difluorophenyl)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(F)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C21H21F2N7O3/c22-15-2-1-13(9-16(15)23)12-33-21(32)28-5-3-14-10-18(26-30(14)8-7-28)20(31)29-6-4-17-19(11-29)25-27-24-17/h1-2,9-10H,3-8,11-12H2,(H,24,25,27)
InChIKeyOZUABKOZBSZYGF-UHFFFAOYSA-N
MW457.44 g/mol
LogP1.67
Rot. Bonds3

About (3,4-difluorophenyl)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

(3,4-difluorophenyl)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 118394490) has the molecular formula C21H21F2N7O3 and a molecular weight of 457.44 g/mol. Its IUPAC name is (3,4-difluorophenyl)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(3,4-difluorophenyl)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 CID118394490
Molecular FormulaC21H21F2N7O3
Molecular Weight457.44 g/mol
Exact Mass457.17
IUPAC Name(3,4-difluorophenyl)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(F)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C21H21F2N7O3/c22-15-2-1-13(9-16(15)23)12-33-21(32)28-5-3-14-10-18(26-30(14)8-7-28)20(31)29-6-4-17-19(11-29)25-27-24-17/h1-2,9-10H,3-8,11-12H2,(H,24,25,27)
InChIKeyOZUABKOZBSZYGF-UHFFFAOYSA-N
XLogP1.67
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3,4-difluorophenyl)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-00095
CID 118394498
Chem-US-00070
CID 118394499
Chem-US-00101
CID 118394503
Chem-US-00092
CID 118394524
Chem-US-00103
CID 118394533
Chem-US-00091
CID 118394536
US10669285, Example 18
CID 118394537
Chem-US-00071
CID 118394548
Chem-US-00094
CID 118394551
Chem-US-00067
CID 118394553

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)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 (3,4-difluorophenyl)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 118394490) is (3,4-difluorophenyl)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 (3,4-difluorophenyl)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 (3,4-difluorophenyl)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(F)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of (3,4-difluorophenyl)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 OZUABKOZBSZYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O3/c22-15-2-1-13(9-16(15)23)12-33-21(32)28-5-3-14-10-18(26-30(14)8-7-28)20(31)29-6-4-17-19(11-29)25-27-24-17/h1-2,9-10H,3-8,11-12H2,(H,24,25,27).
What are the key properties of (3,4-difluorophenyl)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?
(3,4-difluorophenyl)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 457.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)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 118394490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).