4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine

C25H29F3N6O — CID 160920083

IUPAC4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(CN(C)C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O/c1-14-18(6-5-7-21(14)25(26,27)28)15(2)30-24-19-9-23(34-11-17-8-16(34)13-35-17)29-10-20(19)22(31-32-24)12-33(3)4/h5-7,9-10,15-17H,8,11-13H2,1-4H3,(H,30,32)/t15-,16-,17-/m1/s1
InChIKeySRXJZRLEMZWXQP-BRWVUGGUSA-N
MW486.54 g/mol
LogP4.56
Rot. Bonds6

About 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine

4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 160920083) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID160920083
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(CN(C)C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O/c1-14-18(6-5-7-21(14)25(26,27)28)15(2)30-24-19-9-23(34-11-17-8-16(34)13-35-17)29-10-20(19)22(31-32-24)12-33(3)4/h5-7,9-10,15-17H,8,11-13H2,1-4H3,(H,30,32)/t15-,16-,17-/m1/s1
InChIKeySRXJZRLEMZWXQP-BRWVUGGUSA-N
XLogP4.56
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine (CID 160920083) is 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(CN(C)C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is SRXJZRLEMZWXQP-BRWVUGGUSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-14-18(6-5-7-21(14)25(26,27)28)15(2)30-24-19-9-23(34-11-17-8-16(34)13-35-17)29-10-20(19)22(31-32-24)12-33(3)4/h5-7,9-10,15-17H,8,11-13H2,1-4H3,(H,30,32)/t15-,16-,17-/m1/s1.
What are the key properties of 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 486.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 160920083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).