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

C31H34F3N9O3 — CID 146178403

IUPAC(8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-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)NC)nc34)cnc21
InChIInChI=1S/C31H34F3N9O3/c1-3-19-16-42(30(45)39-22-5-4-20(24(13-22)31(32,33)34)15-41-10-8-36-9-11-41)17-21-12-23(14-37-27(19)21)46-26-6-7-38-43-18-25(29(44)35-2)40-28(26)43/h4-7,12-14,18-19,36H,3,8-11,15-17H2,1-2H3,(H,35,44)(H,39,45)/t19-/m0/s1
InChIKeyZJANRFUPPHGQOT-IBGZPJMESA-N
MW637.67 g/mol
LogP4.24
Rot. Bonds7

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

(8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178403) has the molecular formula C31H34F3N9O3 and a molecular weight of 637.67 g/mol. Its IUPAC name is (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name(8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID146178403
Molecular FormulaC31H34F3N9O3
Molecular Weight637.67 g/mol
Exact Mass637.27
IUPAC Name(8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-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)NC)nc34)cnc21
InChIInChI=1S/C31H34F3N9O3/c1-3-19-16-42(30(45)39-22-5-4-20(24(13-22)31(32,33)34)15-41-10-8-36-9-11-41)17-21-12-23(14-37-27(19)21)46-26-6-7-38-43-18-25(29(44)35-2)40-28(26)43/h4-7,12-14,18-19,36H,3,8-11,15-17H2,1-2H3,(H,35,44)(H,39,45)/t19-/m0/s1
InChIKeyZJANRFUPPHGQOT-IBGZPJMESA-N
XLogP4.24
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.67
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-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 (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178403) is (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-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)NC)nc34)cnc21.
What is the InChIKey of (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is ZJANRFUPPHGQOT-IBGZPJMESA-N. The full InChI is InChI=1S/C31H34F3N9O3/c1-3-19-16-42(30(45)39-22-5-4-20(24(13-22)31(32,33)34)15-41-10-8-36-9-11-41)17-21-12-23(14-37-27(19)21)46-26-6-7-38-43-18-25(29(44)35-2)40-28(26)43/h4-7,12-14,18-19,36H,3,8-11,15-17H2,1-2H3,(H,35,44)(H,39,45)/t19-/m0/s1.
What are the key properties of (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
(8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 637.67 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-ethyl-3-[2-(methylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).