2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C30H27F5N8O — CID 90248127

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C30H27F5N8O/c1-41-28(19-9-13-42(14-10-19)15-11-30(33,34)35)26(27(40-41)18-2-4-21(31)5-3-18)22-6-7-25-37-24(17-43(25)39-22)38-29(44)20-8-12-36-23(32)16-20/h2-8,12,16-17,19H,9-11,13-15H2,1H3,(H,38,44)
InChIKeyDYTGBFAJHOBJNI-UHFFFAOYSA-N
MW610.59 g/mol
LogP5.85
Rot. Bonds7

About 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90248127) has the molecular formula C30H27F5N8O and a molecular weight of 610.59 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90248127
Molecular FormulaC30H27F5N8O
Molecular Weight610.59 g/mol
Exact Mass610.22
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C30H27F5N8O/c1-41-28(19-9-13-42(14-10-19)15-11-30(33,34)35)26(27(40-41)18-2-4-21(31)5-3-18)22-6-7-25-37-24(17-43(25)39-22)38-29(44)20-8-12-36-23(32)16-20/h2-8,12,16-17,19H,9-11,13-15H2,1H3,(H,38,44)
InChIKeyDYTGBFAJHOBJNI-UHFFFAOYSA-N
XLogP5.85
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.59
LogP ≤ 55.85
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 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90248127) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-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)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-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)c1C1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is DYTGBFAJHOBJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N8O/c1-41-28(19-9-13-42(14-10-19)15-11-30(33,34)35)26(27(40-41)18-2-4-21(31)5-3-18)22-6-7-25-37-24(17-43(25)39-22)38-29(44)20-8-12-36-23(32)16-20/h2-8,12,16-17,19H,9-11,13-15H2,1H3,(H,38,44).
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 610.59 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90248127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).