6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

C22H23F3N4O3 — CID 166147402

IUPAC6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1c([C@@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4CC(O)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O3/c1-11-15(5-4-6-18(11)22(23,24)25)12(2)26-20-17-10-29(13-7-14(30)8-13)19(31)9-16(17)21(32)28(3)27-20/h4-6,9-10,12-14,30H,7-8H2,1-3H3,(H,26,27)/t12-,13?,14?/m1/s1
InChIKeyATGKEZUXAUKEGM-IYXRBSQSSA-N
MW448.45 g/mol
LogP3.29
Rot. Bonds4

About 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147402) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147402
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1c([C@@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4CC(O)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O3/c1-11-15(5-4-6-18(11)22(23,24)25)12(2)26-20-17-10-29(13-7-14(30)8-13)19(31)9-16(17)21(32)28(3)27-20/h4-6,9-10,12-14,30H,7-8H2,1-3H3,(H,26,27)/t12-,13?,14?/m1/s1
InChIKeyATGKEZUXAUKEGM-IYXRBSQSSA-N
XLogP3.29
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

US10829487, Example I-43
CID 138750575
US10829487, Example I-47
CID 138751123
US20240279221, Example 23
CID 166147388
US20240279221, Example 149
CID 166147389
US20240279221, Example 134
CID 166147400
US20240279221, Example 2
CID 166147401
US20240279221, Example 156
CID 166147417
US20240279221, Example 127
CID 166147452
US20240279221, Example 178
CID 166147455
US20240279221, Example 43
CID 166147460
US20240279221, Example 42
CID 166147468
US20240279221, Example 38
CID 166147473

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (CID 166147402) is 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is Cc1c([C@@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4CC(O)C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is ATGKEZUXAUKEGM-IYXRBSQSSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-11-15(5-4-6-18(11)22(23,24)25)12(2)26-20-17-10-29(13-7-14(30)8-13)19(31)9-16(17)21(32)28(3)27-20/h4-6,9-10,12-14,30H,7-8H2,1-3H3,(H,26,27)/t12-,13?,14?/m1/s1.
What are the key properties of 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 448.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).