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

C31H25F2N9O2S — CID 118537095

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)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(=O)c2cncs2)CC1
InChIInChI=1S/C31H25F2N9O2S/c1-40-29(19-9-12-41(13-10-19)31(44)23-15-34-17-45-23)27(28(39-40)18-2-4-21(32)5-3-18)22-6-7-26-36-25(16-42(26)38-22)37-30(43)20-8-11-35-24(33)14-20/h2-8,11,14-17,19H,9-10,12-13H2,1H3,(H,37,43)
InChIKeyUSIROJAFBQMVEI-UHFFFAOYSA-N
MW625.67 g/mol
LogP5.20
Rot. Bonds6

About 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)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-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118537095) has the molecular formula C31H25F2N9O2S and a molecular weight of 625.67 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)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-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118537095
Molecular FormulaC31H25F2N9O2S
Molecular Weight625.67 g/mol
Exact Mass625.18
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)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(=O)c2cncs2)CC1
InChIInChI=1S/C31H25F2N9O2S/c1-40-29(19-9-12-41(13-10-19)31(44)23-15-34-17-45-23)27(28(39-40)18-2-4-21(32)5-3-18)22-6-7-26-36-25(16-42(26)38-22)37-30(43)20-8-11-35-24(33)14-20/h2-8,11,14-17,19H,9-10,12-13H2,1H3,(H,37,43)
InChIKeyUSIROJAFBQMVEI-UHFFFAOYSA-N
XLogP5.20
TPSA123.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 55.20
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)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)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-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118537095) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)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-(1,3-thiazole-5-carbonyl)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-(1,3-thiazole-5-carbonyl)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(=O)c2cncs2)CC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is USIROJAFBQMVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N9O2S/c1-40-29(19-9-12-41(13-10-19)31(44)23-15-34-17-45-23)27(28(39-40)18-2-4-21(32)5-3-18)22-6-7-26-36-25(16-42(26)38-22)37-30(43)20-8-11-35-24(33)14-20/h2-8,11,14-17,19H,9-10,12-13H2,1H3,(H,37,43).
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)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-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 625.67 g/mol, XLogP of 5.20, 6 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)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118537095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).