N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide

C25H25FN6O — CID 153337236

IUPACN-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide
SMILESCN1CCC(n2cc(-c3ccc4c(c3)C(C(=O)Nc3ccc(F)cc3)=C3NC3N4)cn2)CC1
InChIInChI=1S/C25H25FN6O/c1-31-10-8-19(9-11-31)32-14-16(13-27-32)15-2-7-21-20(12-15)22(23-24(29-21)30-23)25(33)28-18-5-3-17(26)4-6-18/h2-7,12-14,19,24,29-30H,8-11H2,1H3,(H,28,33)
InChIKeyVTFIMAZASZIKSB-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.66
Rot. Bonds4

About N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide

N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide (PubChem CID 153337236) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide
PubChem CID153337236
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC NameN-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide
SMILESCN1CCC(n2cc(-c3ccc4c(c3)C(C(=O)Nc3ccc(F)cc3)=C3NC3N4)cn2)CC1
InChIInChI=1S/C25H25FN6O/c1-31-10-8-19(9-11-31)32-14-16(13-27-32)15-2-7-21-20(12-15)22(23-24(29-21)30-23)25(33)28-18-5-3-17(26)4-6-18/h2-7,12-14,19,24,29-30H,8-11H2,1H3,(H,28,33)
InChIKeyVTFIMAZASZIKSB-UHFFFAOYSA-N
XLogP3.66
TPSA84.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide (CID 153337236) is N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide is CN1CCC(n2cc(-c3ccc4c(c3)C(C(=O)Nc3ccc(F)cc3)=C3NC3N4)cn2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide?
The InChIKey is VTFIMAZASZIKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-31-10-8-19(9-11-31)32-14-16(13-27-32)15-2-7-21-20(12-15)22(23-24(29-21)30-23)25(33)28-18-5-3-17(26)4-6-18/h2-7,12-14,19,24,29-30H,8-11H2,1H3,(H,28,33).
What are the key properties of N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide?
N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1a,2-dihydro-1H-azirino[2,3-b]quinoline-7-carboxamide is sourced from PubChem (CID 153337236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).