1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine

C31H31F3N6O — CID 59240535

IUPAC1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine
SMILESCOc1ccc(CN2Cc3c(Cc4ccccc4)nnc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3C2)cc1
InChIInChI=1S/C31H31F3N6O/c1-41-25-10-7-23(8-11-25)19-38-20-26-27(21-38)30(37-36-28(26)17-22-5-3-2-4-6-22)40-15-13-39(14-16-40)29-12-9-24(18-35-29)31(32,33)34/h2-12,18H,13-17,19-21H2,1H3
InChIKeyAUMYDLQRBQCHOT-UHFFFAOYSA-N
MW560.62 g/mol
LogP5.33
Rot. Bonds7

About 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine

1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine (PubChem CID 59240535) has the molecular formula C31H31F3N6O and a molecular weight of 560.62 g/mol. Its IUPAC name is 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine.

Molecular Properties

Compound Name1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine
PubChem CID59240535
Molecular FormulaC31H31F3N6O
Molecular Weight560.62 g/mol
Exact Mass560.25
IUPAC Name1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine
SMILESCOc1ccc(CN2Cc3c(Cc4ccccc4)nnc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3C2)cc1
InChIInChI=1S/C31H31F3N6O/c1-41-25-10-7-23(8-11-25)19-38-20-26-27(21-38)30(37-36-28(26)17-22-5-3-2-4-6-22)40-15-13-39(14-16-40)29-12-9-24(18-35-29)31(32,33)34/h2-12,18H,13-17,19-21H2,1H3
InChIKeyAUMYDLQRBQCHOT-UHFFFAOYSA-N
XLogP5.33
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine?
The IUPAC name of 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine (CID 59240535) is 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine.
What is the SMILES notation for 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine?
The canonical SMILES for 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine is COc1ccc(CN2Cc3c(Cc4ccccc4)nnc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3C2)cc1.
What is the InChIKey of 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine?
The InChIKey is AUMYDLQRBQCHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O/c1-41-25-10-7-23(8-11-25)19-38-20-26-27(21-38)30(37-36-28(26)17-22-5-3-2-4-6-22)40-15-13-39(14-16-40)29-12-9-24(18-35-29)31(32,33)34/h2-12,18H,13-17,19-21H2,1H3.
What are the key properties of 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine?
1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine has a molecular weight of 560.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyridazine is sourced from PubChem (CID 59240535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).