(8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C32H36F3N9O3 — CID 146178112

IUPAC(8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnn4cc(C(=O)N(C)C)nc34)cnc21
InChIInChI=1S/C32H36F3N9O3/c1-4-20-17-43(31(46)39-23-6-5-21(25(14-23)32(33,34)35)16-42-11-9-36-10-12-42)18-22-13-24(15-37-28(20)22)47-27-7-8-38-44-19-26(40-29(27)44)30(45)41(2)3/h5-8,13-15,19-20,36H,4,9-12,16-18H2,1-3H3,(H,39,46)/t20-/m1/s1
InChIKeyUYBVOMPJKHLODK-HXUWFJFHSA-N
MW651.69 g/mol
LogP4.58
Rot. Bonds7

About (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

(8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178112) has the molecular formula C32H36F3N9O3 and a molecular weight of 651.69 g/mol. Its IUPAC name is (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name(8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID146178112
Molecular FormulaC32H36F3N9O3
Molecular Weight651.69 g/mol
Exact Mass651.29
IUPAC Name(8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnn4cc(C(=O)N(C)C)nc34)cnc21
InChIInChI=1S/C32H36F3N9O3/c1-4-20-17-43(31(46)39-23-6-5-21(25(14-23)32(33,34)35)16-42-11-9-36-10-12-42)18-22-13-24(15-37-28(20)22)47-27-7-8-38-44-19-26(40-29(27)44)30(45)41(2)3/h5-8,13-15,19-20,36H,4,9-12,16-18H2,1-3H3,(H,39,46)/t20-/m1/s1
InChIKeyUYBVOMPJKHLODK-HXUWFJFHSA-N
XLogP4.58
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.69
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178112) is (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CC[C@@H]1CN(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnn4cc(C(=O)N(C)C)nc34)cnc21.
What is the InChIKey of (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is UYBVOMPJKHLODK-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H36F3N9O3/c1-4-20-17-43(31(46)39-23-6-5-21(25(14-23)32(33,34)35)16-42-11-9-36-10-12-42)18-22-13-24(15-37-28(20)22)47-27-7-8-38-44-19-26(40-29(27)44)30(45)41(2)3/h5-8,13-15,19-20,36H,4,9-12,16-18H2,1-3H3,(H,39,46)/t20-/m1/s1.
What are the key properties of (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
(8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 651.69 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-[2-(dimethylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).