[3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone

C26H22F3N5O — CID 68730089

IUPAC[3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ncccc12
InChIInChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-6-3-2-4-7-19)14-15-34(17)24-21-8-5-13-30-23(21)22(31-32-24)18-9-11-20(12-10-18)26(27,28)29/h2-13,17H,14-16H2,1H3
InChIKeyIHYRULCJXYNTOA-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.06
Rot. Bonds3

About [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone

[3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 68730089) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone
PubChem CID68730089
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name[3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ncccc12
InChIInChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-6-3-2-4-7-19)14-15-34(17)24-21-8-5-13-30-23(21)22(31-32-24)18-9-11-20(12-10-18)26(27,28)29/h2-13,17H,14-16H2,1H3
InChIKeyIHYRULCJXYNTOA-UHFFFAOYSA-N
XLogP5.06
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone (CID 68730089) is [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ncccc12.
What is the InChIKey of [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is IHYRULCJXYNTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-6-3-2-4-7-19)14-15-34(17)24-21-8-5-13-30-23(21)22(31-32-24)18-9-11-20(12-10-18)26(27,28)29/h2-13,17H,14-16H2,1H3.
What are the key properties of [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone?
[3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 477.49 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 68730089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).