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

C26H22F3N5O — CID 25224889

IUPAC[(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(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/t17-/m1/s1
InChIKeyIHYRULCJXYNTOA-QGZVFWFLSA-N
MW477.49 g/mol
LogP5.06
Rot. Bonds3

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

[(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 25224889) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone
PubChem CID25224889
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name[(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(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/t17-/m1/s1
InChIKeyIHYRULCJXYNTOA-QGZVFWFLSA-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 [(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone (CID 25224889) is [(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ncccc12.
What is the InChIKey of [(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is IHYRULCJXYNTOA-QGZVFWFLSA-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/t17-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone?
[(3R)-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 [(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 25224889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).