N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C49H39F9N12O2 — CID 123737199

IUPACN-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(F)C2c2cc(-c3ccccc3C(F)(F)F)nn3c(C(=O)Nc4cccc(CN5CCC(F)(F)CC5)n4)cnc23)n1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12
InChIInChI=1S/C49H39F9N12O2/c50-35-17-20-68(27-29-8-6-14-41(62-29)63-45(71)38-24-59-42-16-15-36(65-69(38)42)30-9-1-3-11-33(30)48(53,54)55)43(35)32-23-37(31-10-2-4-12-34(31)49(56,57)58)66-70-39(25-60-44(32)70)46(72)64-40-13-5-7-28(61-40)26-67-21-18-47(51,52)19-22-67/h1-16,23-25,35,43H,17-22,26-27H2,(H,61,64,72)(H,62,63,71)
InChIKeyRFQLCDSJPLNCGP-UHFFFAOYSA-N
MW998.91 g/mol
LogP9.95
Rot. Bonds11

About N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 123737199) has the molecular formula C49H39F9N12O2 and a molecular weight of 998.91 g/mol. Its IUPAC name is N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID123737199
Molecular FormulaC49H39F9N12O2
Molecular Weight998.91 g/mol
Exact Mass998.32
IUPAC NameN-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(F)C2c2cc(-c3ccccc3C(F)(F)F)nn3c(C(=O)Nc4cccc(CN5CCC(F)(F)CC5)n4)cnc23)n1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12
InChIInChI=1S/C49H39F9N12O2/c50-35-17-20-68(27-29-8-6-14-41(62-29)63-45(71)38-24-59-42-16-15-36(65-69(38)42)30-9-1-3-11-33(30)48(53,54)55)43(35)32-23-37(31-10-2-4-12-34(31)49(56,57)58)66-70-39(25-60-44(32)70)46(72)64-40-13-5-7-28(61-40)26-67-21-18-47(51,52)19-22-67/h1-16,23-25,35,43H,17-22,26-27H2,(H,61,64,72)(H,62,63,71)
InChIKeyRFQLCDSJPLNCGP-UHFFFAOYSA-N
XLogP9.95
TPSA150.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.91
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

6-[3-(2,2-Difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 122510927
TRK degrader CG416
CID 146410659
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624602
(6-Methylimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl) piperidin-1-yl)methanone
CID 81689710
Imidazo[1,2-b]pyridazin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 117606943
(6-(Pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl) methanone
CID 117607520
2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione
CID 146410596
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 149683645
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 75593277

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 123737199) is N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is O=C(Nc1cccc(CN2CCC(F)C2c2cc(-c3ccccc3C(F)(F)F)nn3c(C(=O)Nc4cccc(CN5CCC(F)(F)CC5)n4)cnc23)n1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12.
What is the InChIKey of N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is RFQLCDSJPLNCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39F9N12O2/c50-35-17-20-68(27-29-8-6-14-41(62-29)63-45(71)38-24-59-42-16-15-36(65-69(38)42)30-9-1-3-11-33(30)48(53,54)55)43(35)32-23-37(31-10-2-4-12-34(31)49(56,57)58)66-70-39(25-60-44(32)70)46(72)64-40-13-5-7-28(61-40)26-67-21-18-47(51,52)19-22-67/h1-16,23-25,35,43H,17-22,26-27H2,(H,61,64,72)(H,62,63,71).
What are the key properties of N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 998.91 g/mol, XLogP of 9.95, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 123737199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).