[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone

C28H36F3N5O2 — CID 118039440

IUPAC[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone
SMILESCO[C@@H]1CCCC[C@@H]1NC1CCN(C(=O)c2nncc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1
InChIInChI=1S/C28H36F3N5O2/c1-18-24(36-12-9-19-7-8-21(28(29,30)31)15-20(19)17-36)16-32-34-26(18)27(37)35-13-10-22(11-14-35)33-23-5-3-4-6-25(23)38-2/h7-8,15-16,22-23,25,33H,3-6,9-14,17H2,1-2H3/t23-,25+/m0/s1
InChIKeyKUNGAGFPTCAWPS-UKILVPOCSA-N
MW531.62 g/mol
LogP4.52
Rot. Bonds5

About [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone

[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone (PubChem CID 118039440) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone.

Molecular Properties

Compound Name[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone
PubChem CID118039440
Molecular FormulaC28H36F3N5O2
Molecular Weight531.62 g/mol
Exact Mass531.28
IUPAC Name[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone
SMILESCO[C@@H]1CCCC[C@@H]1NC1CCN(C(=O)c2nncc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1
InChIInChI=1S/C28H36F3N5O2/c1-18-24(36-12-9-19-7-8-21(28(29,30)31)15-20(19)17-36)16-32-34-26(18)27(37)35-13-10-22(11-14-35)33-23-5-3-4-6-25(23)38-2/h7-8,15-16,22-23,25,33H,3-6,9-14,17H2,1-2H3/t23-,25+/m0/s1
InChIKeyKUNGAGFPTCAWPS-UKILVPOCSA-N
XLogP4.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone with MolForge

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Related Compounds

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 54597146
[5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
CID 163741542
[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
CID 118528102
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-yl]methanone
CID 158946131
(6-benzyl-5-methylpyrimidin-4-yl)-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
CID 158470513
(6-benzyl-5-methylpyrimidin-4-yl)-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-[5-methyl-6-[(3-methylphenyl)methyl]pyrimidin-4-yl]methanone;[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-[5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 158470512
1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol
CID 70325819
[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane
CID 142977023
[6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
CID 123467116
methyl N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate
CID 88890255
cyclopropyl-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
CID 43791479
N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide
CID 88890469

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone?
The IUPAC name of [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone (CID 118039440) is [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone.
What is the SMILES notation for [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone?
The canonical SMILES for [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone is CO[C@@H]1CCCC[C@@H]1NC1CCN(C(=O)c2nncc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.
What is the InChIKey of [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone?
The InChIKey is KUNGAGFPTCAWPS-UKILVPOCSA-N. The full InChI is InChI=1S/C28H36F3N5O2/c1-18-24(36-12-9-19-7-8-21(28(29,30)31)15-20(19)17-36)16-32-34-26(18)27(37)35-13-10-22(11-14-35)33-23-5-3-4-6-25(23)38-2/h7-8,15-16,22-23,25,33H,3-6,9-14,17H2,1-2H3/t23-,25+/m0/s1.
What are the key properties of [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone?
[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone has a molecular weight of 531.62 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone is sourced from PubChem (CID 118039440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).