methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate

C25H29F3N4O4S — CID 123620939

IUPACmethyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate
SMILESCOC(=O)c1cc2c(cc1S(C)(=O)=O)N1CCN(c3nccc(C(F)(F)F)n3)C(C(C)C)C1=C(C)CC2
InChIInChI=1S/C25H29F3N4O4S/c1-14(2)21-22-15(3)6-7-16-12-17(23(33)36-4)19(37(5,34)35)13-18(16)31(22)10-11-32(21)24-29-9-8-20(30-24)25(26,27)28/h8-9,12-14,21H,6-7,10-11H2,1-5H3
InChIKeyBPBMWSOHCXVAGN-UHFFFAOYSA-N
MW538.59 g/mol
LogP4.26
Rot. Bonds4

About methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate

methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate (PubChem CID 123620939) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate
PubChem CID123620939
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Namemethyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate
SMILESCOC(=O)c1cc2c(cc1S(C)(=O)=O)N1CCN(c3nccc(C(F)(F)F)n3)C(C(C)C)C1=C(C)CC2
InChIInChI=1S/C25H29F3N4O4S/c1-14(2)21-22-15(3)6-7-16-12-17(23(33)36-4)19(37(5,34)35)13-18(16)31(22)10-11-32(21)24-29-9-8-20(30-24)25(26,27)28/h8-9,12-14,21H,6-7,10-11H2,1-5H3
InChIKeyBPBMWSOHCXVAGN-UHFFFAOYSA-N
XLogP4.26
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate with MolForge

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Related Compounds

[(1S)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 71735262
2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride
CID 159694434
3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide
CID 139556899
methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate
CID 64585502
methyl 6-methylsulfonyl-2-[2-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1H-benzimidazole-5-carboxylate
CID 162545443
methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate
CID 130304972
N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide
CID 94063930
methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 75365606
7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 144981423
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125
tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate
CID 160683665
2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 166068939

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate?
The IUPAC name of methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate (CID 123620939) is methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate.
What is the SMILES notation for methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate?
The canonical SMILES for methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate is COC(=O)c1cc2c(cc1S(C)(=O)=O)N1CCN(c3nccc(C(F)(F)F)n3)C(C(C)C)C1=C(C)CC2.
What is the InChIKey of methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate?
The InChIKey is BPBMWSOHCXVAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-14(2)21-22-15(3)6-7-16-12-17(23(33)36-4)19(37(5,34)35)13-18(16)31(22)10-11-32(21)24-29-9-8-20(30-24)25(26,27)28/h8-9,12-14,21H,6-7,10-11H2,1-5H3.
What are the key properties of methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate?
methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate has a molecular weight of 538.59 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate is sourced from PubChem (CID 123620939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).