1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C29H31F3N4O2 — CID 58669958

IUPAC1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c3c2C)cc1
InChIInChI=1S/C29H31F3N4O2/c1-5-38-24-11-9-23(10-12-24)36-19(3)25-18(2)33-34-27(26(25)20(36)4)35-15-13-28(37,14-16-35)21-7-6-8-22(17-21)29(30,31)32/h6-12,17,37H,5,13-16H2,1-4H3
InChIKeyHQICPENONXHICY-UHFFFAOYSA-N
MW524.59 g/mol
LogP6.25
Rot. Bonds5

About 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 58669958) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID58669958
Molecular FormulaC29H31F3N4O2
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c3c2C)cc1
InChIInChI=1S/C29H31F3N4O2/c1-5-38-24-11-9-23(10-12-24)36-19(3)25-18(2)33-34-27(26(25)20(36)4)35-15-13-28(37,14-16-35)21-7-6-8-22(17-21)29(30,31)32/h6-12,17,37H,5,13-16H2,1-4H3
InChIKeyHQICPENONXHICY-UHFFFAOYSA-N
XLogP6.25
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 58669958) is 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c3c2C)cc1.
What is the InChIKey of 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is HQICPENONXHICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-5-38-24-11-9-23(10-12-24)36-19(3)25-18(2)33-34-27(26(25)20(36)4)35-15-13-28(37,14-16-35)21-7-6-8-22(17-21)29(30,31)32/h6-12,17,37H,5,13-16H2,1-4H3.
What are the key properties of 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 524.59 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 58669958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).