2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C28H27F2N9O2 — CID 118537127

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(CCO)CC1
InChIInChI=1S/C28H27F2N9O2/c1-36-28(38-12-10-37(11-13-38)14-15-40)25(26(35-36)18-2-4-20(29)5-3-18)21-6-7-24-32-23(17-39(24)34-21)33-27(41)19-8-9-31-22(30)16-19/h2-9,16-17,40H,10-15H2,1H3,(H,33,41)
InChIKeyRYKONOKMNSTJAM-UHFFFAOYSA-N
MW559.58 g/mol
LogP2.84
Rot. Bonds7

About 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118537127) has the molecular formula C28H27F2N9O2 and a molecular weight of 559.58 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118537127
Molecular FormulaC28H27F2N9O2
Molecular Weight559.58 g/mol
Exact Mass559.23
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(CCO)CC1
InChIInChI=1S/C28H27F2N9O2/c1-36-28(38-12-10-37(11-13-38)14-15-40)25(26(35-36)18-2-4-20(29)5-3-18)21-6-7-24-32-23(17-39(24)34-21)33-27(41)19-8-9-31-22(30)16-19/h2-9,16-17,40H,10-15H2,1H3,(H,33,41)
InChIKeyRYKONOKMNSTJAM-UHFFFAOYSA-N
XLogP2.84
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118537127) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(CCO)CC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is RYKONOKMNSTJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N9O2/c1-36-28(38-12-10-37(11-13-38)14-15-40)25(26(35-36)18-2-4-20(29)5-3-18)21-6-7-24-32-23(17-39(24)34-21)33-27(41)19-8-9-31-22(30)16-19/h2-9,16-17,40H,10-15H2,1H3,(H,33,41).
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 559.58 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118537127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).