N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C31H20F4N8O2 — CID 118616421

IUPACN-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(=O)c3ccc(F)c(F)c3)CC4)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C31H20F4N8O2/c32-20-4-1-17(2-5-20)29-28(24-15-41(11-12-42(24)40-29)31(45)19-3-6-21(33)22(34)13-19)23-7-8-27-37-26(16-43(27)39-23)38-30(44)18-9-10-36-25(35)14-18/h1-10,13-14,16H,11-12,15H2,(H,38,44)
InChIKeyACPUBABKQXHKBX-UHFFFAOYSA-N
MW612.55 g/mol
LogP5.12
Rot. Bonds5

About N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118616421) has the molecular formula C31H20F4N8O2 and a molecular weight of 612.55 g/mol. Its IUPAC name is N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID118616421
Molecular FormulaC31H20F4N8O2
Molecular Weight612.55 g/mol
Exact Mass612.16
IUPAC NameN-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(=O)c3ccc(F)c(F)c3)CC4)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C31H20F4N8O2/c32-20-4-1-17(2-5-20)29-28(24-15-41(11-12-42(24)40-29)31(45)19-3-6-21(33)22(34)13-19)23-7-8-27-37-26(16-43(27)39-23)38-30(44)18-9-10-36-25(35)14-18/h1-10,13-14,16H,11-12,15H2,(H,38,44)
InChIKeyACPUBABKQXHKBX-UHFFFAOYSA-N
XLogP5.12
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118616421) is N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(=O)c3ccc(F)c(F)c3)CC4)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is ACPUBABKQXHKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F4N8O2/c32-20-4-1-17(2-5-20)29-28(24-15-41(11-12-42(24)40-29)31(45)19-3-6-21(33)22(34)13-19)23-7-8-27-37-26(16-43(27)39-23)38-30(44)18-9-10-36-25(35)14-18/h1-10,13-14,16H,11-12,15H2,(H,38,44).
What are the key properties of N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 612.55 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(3,4-difluorobenzoyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118616421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).