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

C46H50Cl2F6N10O2 — CID 158821462

IUPAC7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride
SMILESC1NCC2CC1O2.Cc1c([C@@H](C)Nc2nnc(C)c3cnc(Cl)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cccc1C(F)(F)F.Cl
InChIInChI=1S/C23H24F3N5O.C18H16ClF3N4.C5H9NO.ClH/c1-12-17(5-4-6-20(12)23(24,25)26)13(2)28-22-18-8-21(27-9-19(18)14(3)29-30-22)31-10-15-7-16(11-31)32-15;1-9-12(5-4-6-15(9)18(20,21)22)10(2)24-17-13-7-16(19)23-8-14(13)11(3)25-26-17;1-4-2-6-3-5(1)7-4;/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,28,30);4-8,10H,1-3H3,(H,24,26);4-6H,1-3H2;1H/t13-,15?,16?;10-;;/m11../s1
InChIKeyVAKRTXUZZLBDCQ-BPGPPKFJSA-N
MW959.87 g/mol
LogP10.47
Rot. Bonds7

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

7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride (PubChem CID 158821462) has the molecular formula C46H50Cl2F6N10O2 and a molecular weight of 959.87 g/mol. Its IUPAC name is 7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride.

Molecular Properties

Compound Name7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride
PubChem CID158821462
Molecular FormulaC46H50Cl2F6N10O2
Molecular Weight959.87 g/mol
Exact Mass958.34
IUPAC Name7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride
SMILESC1NCC2CC1O2.Cc1c([C@@H](C)Nc2nnc(C)c3cnc(Cl)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cccc1C(F)(F)F.Cl
InChIInChI=1S/C23H24F3N5O.C18H16ClF3N4.C5H9NO.ClH/c1-12-17(5-4-6-20(12)23(24,25)26)13(2)28-22-18-8-21(27-9-19(18)14(3)29-30-22)31-10-15-7-16(11-31)32-15;1-9-12(5-4-6-15(9)18(20,21)22)10(2)24-17-13-7-16(19)23-8-14(13)11(3)25-26-17;1-4-2-6-3-5(1)7-4;/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,28,30);4-8,10H,1-3H3,(H,24,26);4-6H,1-3H2;1H/t13-,15?,16?;10-;;/m11../s1
InChIKeyVAKRTXUZZLBDCQ-BPGPPKFJSA-N
XLogP10.47
TPSA135.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.87
LogP ≤ 510.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

Sos1-IN-11
CID 156526876
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526916
US11702418, Example 12-2
CID 156495692
US11702418, Example 20-3
CID 156526751
US11702418, Example 12-14
CID 156526931
US11702418, Example 12-63
CID 156527074
US11702418, Example 12-42
CID 156527312
US11702418, Example 12-6
CID 156527320
US11702418, Example 20-5
CID 168474918
US11702418, Example 12-113
CID 156526700
US11702418, Example 12-121
CID 156526997
US11702418, Example 12-106
CID 156527148

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride?
The IUPAC name of 7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride (CID 158821462) is 7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride.
What is the SMILES notation for 7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride?
The canonical SMILES for 7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride is C1NCC2CC1O2.Cc1c([C@@H](C)Nc2nnc(C)c3cnc(Cl)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)cccc1C(F)(F)F.Cl.
What is the InChIKey of 7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride?
The InChIKey is VAKRTXUZZLBDCQ-BPGPPKFJSA-N. The full InChI is InChI=1S/C23H24F3N5O.C18H16ClF3N4.C5H9NO.ClH/c1-12-17(5-4-6-20(12)23(24,25)26)13(2)28-22-18-8-21(27-9-19(18)14(3)29-30-22)31-10-15-7-16(11-31)32-15;1-9-12(5-4-6-15(9)18(20,21)22)10(2)24-17-13-7-16(19)23-8-14(13)11(3)25-26-17;1-4-2-6-3-5(1)7-4;/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,28,30);4-8,10H,1-3H3,(H,24,26);4-6H,1-3H2;1H/t13-,15?,16?;10-;;/m11../s1.
What are the key properties of 7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride?
7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride has a molecular weight of 959.87 g/mol, XLogP of 10.47, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;6-oxa-3-azabicyclo[3.1.1]heptane;hydrochloride is sourced from PubChem (CID 158821462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).