7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine

C25H31F3N6 — CID 156526685

IUPAC7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(N(C)C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C25H31F3N6/c1-15-19(7-6-8-22(15)25(26,27)28)16(2)30-24-20-13-23(29-14-21(20)17(3)31-32-24)34-11-9-18(10-12-34)33(4)5/h6-8,13-14,16,18H,9-12H2,1-5H3,(H,30,32)/t16-/m1/s1
InChIKeyMWVJVJZLJSYCSE-MRXNPFEDSA-N
MW472.56 g/mol
LogP5.36
Rot. Bonds5

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

7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156526685) has the molecular formula C25H31F3N6 and a molecular weight of 472.56 g/mol. Its IUPAC name is 7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID156526685
Molecular FormulaC25H31F3N6
Molecular Weight472.56 g/mol
Exact Mass472.26
IUPAC Name7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(N(C)C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C25H31F3N6/c1-15-19(7-6-8-22(15)25(26,27)28)16(2)30-24-20-13-23(29-14-21(20)17(3)31-32-24)34-11-9-18(10-12-34)33(4)5/h6-8,13-14,16,18H,9-12H2,1-5H3,(H,30,32)/t16-/m1/s1
InChIKeyMWVJVJZLJSYCSE-MRXNPFEDSA-N
XLogP5.36
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (CID 156526685) is 7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(N(C)C)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is MWVJVJZLJSYCSE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31F3N6/c1-15-19(7-6-8-22(15)25(26,27)28)16(2)30-24-20-13-23(29-14-21(20)17(3)31-32-24)34-11-9-18(10-12-34)33(4)5/h6-8,13-14,16,18H,9-12H2,1-5H3,(H,30,32)/t16-/m1/s1.
What are the key properties of 7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 472.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dimethylamino)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156526685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).