[3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C32H28F6N6O2 — CID 153358099

IUPAC[3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESC=C1NN=CC(N2Cc3ccccc3[C@H]2COc2cccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2)=C1C(F)(F)F
InChIInChI=1S/C32H28F6N6O2/c1-20-29(32(36,37)38)26(17-40-41-20)44-18-22-5-2-3-8-25(22)27(44)19-46-24-7-4-6-21(15-24)30(45)43-13-11-42(12-14-43)28-10-9-23(16-39-28)31(33,34)35/h2-10,15-17,27,41H,1,11-14,18-19H2/t27-/m1/s1
InChIKeyKGGOPVNAPMCYRU-HHHXNRCGSA-N
MW642.60 g/mol
LogP5.92
Rot. Bonds6

About [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 153358099) has the molecular formula C32H28F6N6O2 and a molecular weight of 642.60 g/mol. Its IUPAC name is [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID153358099
Molecular FormulaC32H28F6N6O2
Molecular Weight642.60 g/mol
Exact Mass642.22
IUPAC Name[3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESC=C1NN=CC(N2Cc3ccccc3[C@H]2COc2cccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2)=C1C(F)(F)F
InChIInChI=1S/C32H28F6N6O2/c1-20-29(32(36,37)38)26(17-40-41-20)44-18-22-5-2-3-8-25(22)27(44)19-46-24-7-4-6-21(15-24)30(45)43-13-11-42(12-14-43)28-10-9-23(16-39-28)31(33,34)35/h2-10,15-17,27,41H,1,11-14,18-19H2/t27-/m1/s1
InChIKeyKGGOPVNAPMCYRU-HHHXNRCGSA-N
XLogP5.92
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
CID 154826047
5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
CID 154826076
2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 146231772
6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218031
3-methoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4877073
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 154826037
2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 154826034
4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218828
ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate
CID 26287782
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 134008540
(2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile
CID 167134173

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 153358099) is [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is C=C1NN=CC(N2Cc3ccccc3[C@H]2COc2cccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2)=C1C(F)(F)F.
What is the InChIKey of [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is KGGOPVNAPMCYRU-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H28F6N6O2/c1-20-29(32(36,37)38)26(17-40-41-20)44-18-22-5-2-3-8-25(22)27(44)19-46-24-7-4-6-21(15-24)30(45)43-13-11-42(12-14-43)28-10-9-23(16-39-28)31(33,34)35/h2-10,15-17,27,41H,1,11-14,18-19H2/t27-/m1/s1.
What are the key properties of [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 642.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1S)-2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 153358099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).