6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one

C27H29F3N8O4 — CID 129057390

IUPAC6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(C5CCN(CCOC(F)(F)F)CC5)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C27H29F3N8O4/c1-40-20-11-19(12-21(13-20)41-2)38-24(39)4-3-22(35-38)25-26(31)32-15-23(34-25)17-14-33-37(16-17)18-5-7-36(8-6-18)9-10-42-27(28,29)30/h3-4,11-16,18H,5-10H2,1-2H3,(H2,31,32)
InChIKeyCOMXNOYVEFLSSH-UHFFFAOYSA-N
MW586.58 g/mol
LogP3.33
Rot. Bonds9

About 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one

6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (PubChem CID 129057390) has the molecular formula C27H29F3N8O4 and a molecular weight of 586.58 g/mol. Its IUPAC name is 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
PubChem CID129057390
Molecular FormulaC27H29F3N8O4
Molecular Weight586.58 g/mol
Exact Mass586.23
IUPAC Name6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(C5CCN(CCOC(F)(F)F)CC5)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C27H29F3N8O4/c1-40-20-11-19(12-21(13-20)41-2)38-24(39)4-3-22(35-38)25-26(31)32-15-23(34-25)17-14-33-37(16-17)18-5-7-36(8-6-18)9-10-42-27(28,29)30/h3-4,11-16,18H,5-10H2,1-2H3,(H2,31,32)
InChIKeyCOMXNOYVEFLSSH-UHFFFAOYSA-N
XLogP3.33
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The IUPAC name of 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (CID 129057390) is 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one is COc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(C5CCN(CCOC(F)(F)F)CC5)c4)cnc3N)ccc2=O)c1.
What is the InChIKey of 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The InChIKey is COMXNOYVEFLSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O4/c1-40-20-11-19(12-21(13-20)41-2)38-24(39)4-3-22(35-38)25-26(31)32-15-23(34-25)17-14-33-37(16-17)18-5-7-36(8-6-18)9-10-42-27(28,29)30/h3-4,11-16,18H,5-10H2,1-2H3,(H2,31,32).
What are the key properties of 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 586.58 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[1-[1-[2-(trifluoromethoxy)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 129057390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).