[(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone

C26H22F3N5O2 — CID 25227315

IUPAC[(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(OC(F)(F)F)cc2)c2ccncc12
InChIInChI=1S/C26H22F3N5O2/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)36-26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
InChIKeyLKVQUEXFWBRDNG-QGZVFWFLSA-N
MW493.49 g/mol
LogP4.94
Rot. Bonds4

About [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone

[(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 25227315) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone
PubChem CID25227315
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name[(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(OC(F)(F)F)cc2)c2ccncc12
InChIInChI=1S/C26H22F3N5O2/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)36-26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
InChIKeyLKVQUEXFWBRDNG-QGZVFWFLSA-N
XLogP4.94
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 3238892
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CID 3245904
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CID 46891044
CID 46891044
CID 145980388
CID 145980388
CID 139466587
CID 139466587
CID 73336228
CID 73336228
CID 118494399
CID 118494399
CID 132056844
CID 132056844
CID 135300278
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CID 44607977
CID 44607977

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone (CID 25227315) is [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(OC(F)(F)F)cc2)c2ccncc12.
What is the InChIKey of [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is LKVQUEXFWBRDNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)36-26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone?
[(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 493.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 25227315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).