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

C29H29F2N9O2 — CID 90248397

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-methoxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCOCCN1CCN(c2c(-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)c(-c3ccc(F)cc3)nn2C)CC1
InChIInChI=1S/C29H29F2N9O2/c1-37-29(39-13-11-38(12-14-39)15-16-42-2)26(27(36-37)19-3-5-21(30)6-4-19)22-7-8-25-33-24(18-40(25)35-22)34-28(41)20-9-10-32-23(31)17-20/h3-10,17-18H,11-16H2,1-2H3,(H,34,41)
InChIKeyHIHOOJUPDIVDAM-UHFFFAOYSA-N
MW573.61 g/mol
LogP3.49
Rot. Bonds8

About 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-methoxyethyl)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-methoxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90248397) has the molecular formula C29H29F2N9O2 and a molecular weight of 573.61 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-methoxyethyl)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-methoxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90248397
Molecular FormulaC29H29F2N9O2
Molecular Weight573.61 g/mol
Exact Mass573.24
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-methoxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCOCCN1CCN(c2c(-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)c(-c3ccc(F)cc3)nn2C)CC1
InChIInChI=1S/C29H29F2N9O2/c1-37-29(39-13-11-38(12-14-39)15-16-42-2)26(27(36-37)19-3-5-21(30)6-4-19)22-7-8-25-33-24(18-40(25)35-22)34-28(41)20-9-10-32-23(31)17-20/h3-10,17-18H,11-16H2,1-2H3,(H,34,41)
InChIKeyHIHOOJUPDIVDAM-UHFFFAOYSA-N
XLogP3.49
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
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-methoxyethyl)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-methoxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90248397) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is COCCN1CCN(c2c(-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)c(-c3ccc(F)cc3)nn2C)CC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-methoxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is HIHOOJUPDIVDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N9O2/c1-37-29(39-13-11-38(12-14-39)15-16-42-2)26(27(36-37)19-3-5-21(30)6-4-19)22-7-8-25-33-24(18-40(25)35-22)34-28(41)20-9-10-32-23(31)17-20/h3-10,17-18H,11-16H2,1-2H3,(H,34,41).
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-methoxyethyl)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-methoxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 573.61 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 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-methoxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90248397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).