2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

C32H22F5N9O2 — CID 118615894

IUPAC2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC4)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C32H22F5N9O2/c33-21-5-1-18(2-6-21)29-28(23-9-10-27-40-26(17-46(27)42-23)41-30(47)19-11-12-38-25(34)15-19)24-16-44(13-14-45(24)43-29)31(48)39-22-7-3-20(4-8-22)32(35,36)37/h1-12,15,17H,13-14,16H2,(H,39,48)(H,41,47)
InChIKeyWWHBEPZXSBOGDR-UHFFFAOYSA-N
MW659.58 g/mol
LogP6.25
Rot. Bonds5

About 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 118615894) has the molecular formula C32H22F5N9O2 and a molecular weight of 659.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID118615894
Molecular FormulaC32H22F5N9O2
Molecular Weight659.58 g/mol
Exact Mass659.18
IUPAC Name2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC4)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C32H22F5N9O2/c33-21-5-1-18(2-6-21)29-28(23-9-10-27-40-26(17-46(27)42-23)41-30(47)19-11-12-38-25(34)15-19)24-16-44(13-14-45(24)43-29)31(48)39-22-7-3-20(4-8-22)32(35,36)37/h1-12,15,17H,13-14,16H2,(H,39,48)(H,41,47)
InChIKeyWWHBEPZXSBOGDR-UHFFFAOYSA-N
XLogP6.25
TPSA122.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.58
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 118615894) is 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC4)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is WWHBEPZXSBOGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F5N9O2/c33-21-5-1-18(2-6-21)29-28(23-9-10-27-40-26(17-46(27)42-23)41-30(47)19-11-12-38-25(34)15-19)24-16-44(13-14-45(24)43-29)31(48)39-22-7-3-20(4-8-22)32(35,36)37/h1-12,15,17H,13-14,16H2,(H,39,48)(H,41,47).
What are the key properties of 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 659.58 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 118615894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).