N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide

C29H30F4N8O3 — CID 155074358

IUPACN-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
SMILESCc1ncc(-c2ccc3nc(NC(=O)CN4CCN(C)CC4)cn3n2)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C29H30F4N8O3/c1-17-22(28(43)35-18(2)21-13-20(4-5-23(21)30)44-29(31,32)33)12-19(14-34-17)24-6-7-26-36-25(15-41(26)38-24)37-27(42)16-40-10-8-39(3)9-11-40/h4-7,12-15,18H,8-11,16H2,1-3H3,(H,35,43)(H,37,42)/t18-/m1/s1
InChIKeyVLDJSABXSJNUFK-GOSISDBHSA-N
MW614.60 g/mol
LogP3.81
Rot. Bonds8

About N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide

N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide (PubChem CID 155074358) has the molecular formula C29H30F4N8O3 and a molecular weight of 614.60 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
PubChem CID155074358
Molecular FormulaC29H30F4N8O3
Molecular Weight614.60 g/mol
Exact Mass614.24
IUPAC NameN-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
SMILESCc1ncc(-c2ccc3nc(NC(=O)CN4CCN(C)CC4)cn3n2)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C29H30F4N8O3/c1-17-22(28(43)35-18(2)21-13-20(4-5-23(21)30)44-29(31,32)33)12-19(14-34-17)24-6-7-26-36-25(15-41(26)38-24)37-27(42)16-40-10-8-39(3)9-11-40/h4-7,12-15,18H,8-11,16H2,1-3H3,(H,35,43)(H,37,42)/t18-/m1/s1
InChIKeyVLDJSABXSJNUFK-GOSISDBHSA-N
XLogP3.81
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide (CID 155074358) is N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide is Cc1ncc(-c2ccc3nc(NC(=O)CN4CCN(C)CC4)cn3n2)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?
The InChIKey is VLDJSABXSJNUFK-GOSISDBHSA-N. The full InChI is InChI=1S/C29H30F4N8O3/c1-17-22(28(43)35-18(2)21-13-20(4-5-23(21)30)44-29(31,32)33)12-19(14-34-17)24-6-7-26-36-25(15-41(26)38-24)37-27(42)16-40-10-8-39(3)9-11-40/h4-7,12-15,18H,8-11,16H2,1-3H3,(H,35,43)(H,37,42)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?
N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide has a molecular weight of 614.60 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155074358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).