2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine

C27H31FN6O2 — CID 134576078

IUPAC2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2nc3c(C4CCN(Cc5ncccc5OC)CC4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C27H31FN6O2/c1-5-36-20-8-9-23(21(28)15-20)34-18(3)25-17(2)30-31-26(27(25)32-34)19-10-13-33(14-11-19)16-22-24(35-4)7-6-12-29-22/h6-9,12,15,19H,5,10-11,13-14,16H2,1-4H3
InChIKeyWDTDNSOZDFPZGP-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.75
Rot. Bonds7

About 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine

2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine (PubChem CID 134576078) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
PubChem CID134576078
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2nc3c(C4CCN(Cc5ncccc5OC)CC4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C27H31FN6O2/c1-5-36-20-8-9-23(21(28)15-20)34-18(3)25-17(2)30-31-26(27(25)32-34)19-10-13-33(14-11-19)16-22-24(35-4)7-6-12-29-22/h6-9,12,15,19H,5,10-11,13-14,16H2,1-4H3
InChIKeyWDTDNSOZDFPZGP-UHFFFAOYSA-N
XLogP4.75
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine (CID 134576078) is 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine is CCOc1ccc(-n2nc3c(C4CCN(Cc5ncccc5OC)CC4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The InChIKey is WDTDNSOZDFPZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-5-36-20-8-9-23(21(28)15-20)34-18(3)25-17(2)30-31-26(27(25)32-34)19-10-13-33(14-11-19)16-22-24(35-4)7-6-12-29-22/h6-9,12,15,19H,5,10-11,13-14,16H2,1-4H3.
What are the key properties of 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine has a molecular weight of 490.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 134576078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).