4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide

C21H20F2N8O2 — CID 155480868

IUPAC4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1cc2n(n1)CCC(/C=N/C(=O)c1nc3n(n1)CCN3c1c(F)cccc1F)C(=O)N2C
InChIInChI=1S/C21H20F2N8O2/c1-12-10-16-28(2)20(33)13(6-7-30(16)26-12)11-24-19(32)18-25-21-29(8-9-31(21)27-18)17-14(22)4-3-5-15(17)23/h3-5,10-11,13H,6-9H2,1-2H3/b24-11+
InChIKeyBDQLIPOBDKYJLB-BHGWPJFGSA-N
MW454.44 g/mol
LogP2.11
Rot. Bonds3

About 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide

4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 155480868) has the molecular formula C21H20F2N8O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID155480868
Molecular FormulaC21H20F2N8O2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1cc2n(n1)CCC(/C=N/C(=O)c1nc3n(n1)CCN3c1c(F)cccc1F)C(=O)N2C
InChIInChI=1S/C21H20F2N8O2/c1-12-10-16-28(2)20(33)13(6-7-30(16)26-12)11-24-19(32)18-25-21-29(8-9-31(21)27-18)17-14(22)4-3-5-15(17)23/h3-5,10-11,13H,6-9H2,1-2H3/b24-11+
InChIKeyBDQLIPOBDKYJLB-BHGWPJFGSA-N
XLogP2.11
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide (CID 155480868) is 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide is Cc1cc2n(n1)CCC(/C=N/C(=O)c1nc3n(n1)CCN3c1c(F)cccc1F)C(=O)N2C.
What is the InChIKey of 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is BDQLIPOBDKYJLB-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H20F2N8O2/c1-12-10-16-28(2)20(33)13(6-7-30(16)26-12)11-24-19(32)18-25-21-29(8-9-31(21)27-18)17-14(22)4-3-5-15(17)23/h3-5,10-11,13H,6-9H2,1-2H3/b24-11+.
What are the key properties of 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide?
4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 454.44 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-5,6-dihydroimidazo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 155480868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).