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

C24H28F3N5O — CID 156527124

IUPAC4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(C)(O)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O/c1-14-17(6-5-7-20(14)24(25,26)27)15(2)29-22-18-12-21(28-13-19(18)16(3)30-31-22)32-10-8-23(4,33)9-11-32/h5-7,12-13,15,33H,8-11H2,1-4H3,(H,29,31)/t15-/m1/s1
InChIKeySFQGCVNFRWLSIR-OAHLLOKOSA-N
MW459.52 g/mol
LogP5.18
Rot. Bonds4

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

4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol (PubChem CID 156527124) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol
PubChem CID156527124
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(C)(O)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O/c1-14-17(6-5-7-20(14)24(25,26)27)15(2)29-22-18-12-21(28-13-19(18)16(3)30-31-22)32-10-8-23(4,33)9-11-32/h5-7,12-13,15,33H,8-11H2,1-4H3,(H,29,31)/t15-/m1/s1
InChIKeySFQGCVNFRWLSIR-OAHLLOKOSA-N
XLogP5.18
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol?
The IUPAC name of 4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol (CID 156527124) is 4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol.
What is the SMILES notation for 4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol?
The canonical SMILES for 4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(C)(O)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol?
The InChIKey is SFQGCVNFRWLSIR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-14-17(6-5-7-20(14)24(25,26)27)15(2)29-22-18-12-21(28-13-19(18)16(3)30-31-22)32-10-8-23(4,33)9-11-32/h5-7,12-13,15,33H,8-11H2,1-4H3,(H,29,31)/t15-/m1/s1.
What are the key properties of 4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol?
4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol has a molecular weight of 459.52 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperidin-4-ol is sourced from PubChem (CID 156527124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).