N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine

C23H23F4N5O — CID 156526700

IUPACN-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cc(F)cc1C(F)(F)F
InChIInChI=1S/C23H23F4N5O/c1-11-17(4-14(24)5-20(11)23(25,26)27)12(2)29-22-18-7-21(28-8-19(18)13(3)30-31-22)32-9-15-6-16(10-32)33-15/h4-5,7-8,12,15-16H,6,9-10H2,1-3H3,(H,29,31)/t12-,15?,16?/m1/s1
InChIKeyVBVRCGXCIKWJLL-UWTIGNOOSA-N
MW461.46 g/mol
LogP4.95
Rot. Bonds4

About N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156526700) has the molecular formula C23H23F4N5O and a molecular weight of 461.46 g/mol. Its IUPAC name is N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
PubChem CID156526700
Molecular FormulaC23H23F4N5O
Molecular Weight461.46 g/mol
Exact Mass461.18
IUPAC NameN-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cc(F)cc1C(F)(F)F
InChIInChI=1S/C23H23F4N5O/c1-11-17(4-14(24)5-20(11)23(25,26)27)12(2)29-22-18-7-21(28-8-19(18)13(3)30-31-22)32-9-15-6-16(10-32)33-15/h4-5,7-8,12,15-16H,6,9-10H2,1-3H3,(H,29,31)/t12-,15?,16?/m1/s1
InChIKeyVBVRCGXCIKWJLL-UWTIGNOOSA-N
XLogP4.95
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (CID 156526700) is N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cc(F)cc1C(F)(F)F.
What is the InChIKey of N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is VBVRCGXCIKWJLL-UWTIGNOOSA-N. The full InChI is InChI=1S/C23H23F4N5O/c1-11-17(4-14(24)5-20(11)23(25,26)27)12(2)29-22-18-7-21(28-8-19(18)13(3)30-31-22)32-9-15-6-16(10-32)33-15/h4-5,7-8,12,15-16H,6,9-10H2,1-3H3,(H,29,31)/t12-,15?,16?/m1/s1.
What are the key properties of N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 461.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156526700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).