[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone

C25H27F3N6O — CID 25226396

IUPAC[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1
InChIInChI=1S/C25H27F3N6O/c1-17-16-33(13-14-34(17)24(35)32-11-3-2-4-12-32)23-21-15-29-10-9-20(21)22(30-31-23)18-5-7-19(8-6-18)25(26,27)28/h5-10,15,17H,2-4,11-14,16H2,1H3/t17-/m0/s1
InChIKeyXJVFUIHDNVGUSJ-KRWDZBQOSA-N
MW484.53 g/mol
LogP4.83
Rot. Bonds2

About [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone

[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone (PubChem CID 25226396) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone
PubChem CID25226396
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1
InChIInChI=1S/C25H27F3N6O/c1-17-16-33(13-14-34(17)24(35)32-11-3-2-4-12-32)23-21-15-29-10-9-20(21)22(30-31-23)18-5-7-19(8-6-18)25(26,27)28/h5-10,15,17H,2-4,11-14,16H2,1H3/t17-/m0/s1
InChIKeyXJVFUIHDNVGUSJ-KRWDZBQOSA-N
XLogP4.83
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone (CID 25226396) is [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone is C[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1.
What is the InChIKey of [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is XJVFUIHDNVGUSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-17-16-33(13-14-34(17)24(35)32-11-3-2-4-12-32)23-21-15-29-10-9-20(21)22(30-31-23)18-5-7-19(8-6-18)25(26,27)28/h5-10,15,17H,2-4,11-14,16H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone?
[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 484.53 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 25226396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).