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

C30H27F5N8O2 — CID 90240949

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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(C[C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C30H27F5N8O2/c1-41-28(18-9-12-42(13-10-18)15-22(44)30(33,34)35)26(27(40-41)17-2-4-20(31)5-3-17)21-6-7-25-37-24(16-43(25)39-21)38-29(45)19-8-11-36-23(32)14-19/h2-8,11,14,16,18,22,44H,9-10,12-13,15H2,1H3,(H,38,45)/t22-/m1/s1
InChIKeyMPAGUAJGWYUNHQ-JOCHJYFZSA-N
MW626.59 g/mol
LogP4.82
Rot. Bonds7

About 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90240949) has the molecular formula C30H27F5N8O2 and a molecular weight of 626.59 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90240949
Molecular FormulaC30H27F5N8O2
Molecular Weight626.59 g/mol
Exact Mass626.22
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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(C[C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C30H27F5N8O2/c1-41-28(18-9-12-42(13-10-18)15-22(44)30(33,34)35)26(27(40-41)17-2-4-20(31)5-3-17)21-6-7-25-37-24(16-43(25)39-21)38-29(45)19-8-11-36-23(32)14-19/h2-8,11,14,16,18,22,44H,9-10,12-13,15H2,1H3,(H,38,45)/t22-/m1/s1
InChIKeyMPAGUAJGWYUNHQ-JOCHJYFZSA-N
XLogP4.82
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90240949) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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(C[C@@H](O)C(F)(F)F)CC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is MPAGUAJGWYUNHQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H27F5N8O2/c1-41-28(18-9-12-42(13-10-18)15-22(44)30(33,34)35)26(27(40-41)17-2-4-20(31)5-3-17)21-6-7-25-37-24(16-43(25)39-21)38-29(45)19-8-11-36-23(32)14-19/h2-8,11,14,16,18,22,44H,9-10,12-13,15H2,1H3,(H,38,45)/t22-/m1/s1.
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 626.59 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90240949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).