N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide

C29H27F2N9O2 — CID 90240961

IUPACN-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1
InChIInChI=1S/C29H27F2N9O2/c1-29(2,3)36-28(42)38-12-13-39-24(16-38)35-25(17-4-6-19(30)7-5-17)26(39)20-8-9-23-33-22(15-40(23)37-20)34-27(41)18-10-11-32-21(31)14-18/h4-11,14-15H,12-13,16H2,1-3H3,(H,34,41)(H,36,42)
InChIKeyAXAIIDZDYOUDGO-UHFFFAOYSA-N
MW571.59 g/mol
LogP4.51
Rot. Bonds4

About N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide

N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide (PubChem CID 90240961) has the molecular formula C29H27F2N9O2 and a molecular weight of 571.59 g/mol. Its IUPAC name is N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide
PubChem CID90240961
Molecular FormulaC29H27F2N9O2
Molecular Weight571.59 g/mol
Exact Mass571.23
IUPAC NameN-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1
InChIInChI=1S/C29H27F2N9O2/c1-29(2,3)36-28(42)38-12-13-39-24(16-38)35-25(17-4-6-19(30)7-5-17)26(39)20-8-9-23-33-22(15-40(23)37-20)34-27(41)18-10-11-32-21(31)14-18/h4-11,14-15H,12-13,16H2,1-3H3,(H,34,41)(H,36,42)
InChIKeyAXAIIDZDYOUDGO-UHFFFAOYSA-N
XLogP4.51
TPSA122.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
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-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide (CID 90240961) is N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide is CC(C)(C)NC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1.
What is the InChIKey of N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is AXAIIDZDYOUDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N9O2/c1-29(2,3)36-28(42)38-12-13-39-24(16-38)35-25(17-4-6-19(30)7-5-17)26(39)20-8-9-23-33-22(15-40(23)37-20)34-27(41)18-10-11-32-21(31)14-18/h4-11,14-15H,12-13,16H2,1-3H3,(H,34,41)(H,36,42).
What are the key properties of N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide?
N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 571.59 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 90240961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).