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

C26H31F3N6 — CID 156527551

IUPAC7-[4-(azetidin-1-yl)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(N5CCC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C26H31F3N6/c1-16-20(6-4-7-23(16)26(27,28)29)17(2)31-25-21-14-24(30-15-22(21)18(3)32-33-25)35-12-8-19(9-13-35)34-10-5-11-34/h4,6-7,14-15,17,19H,5,8-13H2,1-3H3,(H,31,33)/t17-/m1/s1
InChIKeyLVKNRCBQQBESSM-QGZVFWFLSA-N
MW484.57 g/mol
LogP5.51
Rot. Bonds5

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

7-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527551) has the molecular formula C26H31F3N6 and a molecular weight of 484.57 g/mol. Its IUPAC name is 7-[4-(azetidin-1-yl)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-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527551
Molecular FormulaC26H31F3N6
Molecular Weight484.57 g/mol
Exact Mass484.26
IUPAC Name7-[4-(azetidin-1-yl)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(N5CCC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C26H31F3N6/c1-16-20(6-4-7-23(16)26(27,28)29)17(2)31-25-21-14-24(30-15-22(21)18(3)32-33-25)35-12-8-19(9-13-35)34-10-5-11-34/h4,6-7,14-15,17,19H,5,8-13H2,1-3H3,(H,31,33)/t17-/m1/s1
InChIKeyLVKNRCBQQBESSM-QGZVFWFLSA-N
XLogP5.51
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(azetidin-1-yl)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-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (CID 156527551) is 7-[4-(azetidin-1-yl)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-(azetidin-1-yl)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-(azetidin-1-yl)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(N5CCC5)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is LVKNRCBQQBESSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31F3N6/c1-16-20(6-4-7-23(16)26(27,28)29)17(2)31-25-21-14-24(30-15-22(21)18(3)32-33-25)35-12-8-19(9-13-35)34-10-5-11-34/h4,6-7,14-15,17,19H,5,8-13H2,1-3H3,(H,31,33)/t17-/m1/s1.
What are the key properties of 7-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
7-[4-(azetidin-1-yl)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 484.57 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(azetidin-1-yl)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 156527551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).