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

C30H34F2N4O2 — CID 162599277

IUPAC4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(O)(c5cccc(C(C)(F)F)c5)CC4)c3c2C)cc1
InChIInChI=1S/C30H34F2N4O2/c1-6-38-25-12-10-24(11-13-25)36-20(3)26-19(2)33-34-28(27(26)21(36)4)35-16-14-30(37,15-17-35)23-9-7-8-22(18-23)29(5,31)32/h7-13,18,37H,6,14-17H2,1-5H3
InChIKeyBFCPFRKUKHYNAF-UHFFFAOYSA-N
MW520.62 g/mol
LogP6.34
Rot. Bonds6

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

4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol (PubChem CID 162599277) has the molecular formula C30H34F2N4O2 and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol
PubChem CID162599277
Molecular FormulaC30H34F2N4O2
Molecular Weight520.62 g/mol
Exact Mass520.26
IUPAC Name4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(O)(c5cccc(C(C)(F)F)c5)CC4)c3c2C)cc1
InChIInChI=1S/C30H34F2N4O2/c1-6-38-25-12-10-24(11-13-25)36-20(3)26-19(2)33-34-28(27(26)21(36)4)35-16-14-30(37,15-17-35)23-9-7-8-22(18-23)29(5,31)32/h7-13,18,37H,6,14-17H2,1-5H3
InChIKeyBFCPFRKUKHYNAF-UHFFFAOYSA-N
XLogP6.34
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol?
The IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol (CID 162599277) is 4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(O)(c5cccc(C(C)(F)F)c5)CC4)c3c2C)cc1.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol?
The InChIKey is BFCPFRKUKHYNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O2/c1-6-38-25-12-10-24(11-13-25)36-20(3)26-19(2)33-34-28(27(26)21(36)4)35-16-14-30(37,15-17-35)23-9-7-8-22(18-23)29(5,31)32/h7-13,18,37H,6,14-17H2,1-5H3.
What are the key properties of 4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol?
4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol has a molecular weight of 520.62 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol is sourced from PubChem (CID 162599277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).