3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide

C23H22BrF8N7O3S — CID 143230274

IUPAC3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide
SMILESCc1nc(CN2NC(C(F)(F)C(F)(F)F)=NC2C(F)(F)F)ncc1NC(=O)c1cccc(Br)c1C(=O)N[C@@H](C)CS(C)=O
InChIInChI=1S/C23H22BrF8N7O3S/c1-10(9-43(3)42)34-18(41)16-12(5-4-6-13(16)24)17(40)36-14-7-33-15(35-11(14)2)8-39-20(22(27,28)29)37-19(38-39)21(25,26)23(30,31)32/h4-7,10,20H,8-9H2,1-3H3,(H,34,41)(H,36,40)(H,37,38)/t10-,20?,43?/m0/s1
InChIKeyWAFGGNNQDSBMIW-OGPLYAJFSA-N
MW708.43 g/mol
LogP4.10
Rot. Bonds9

About 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide

3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide (PubChem CID 143230274) has the molecular formula C23H22BrF8N7O3S and a molecular weight of 708.43 g/mol. Its IUPAC name is 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide
PubChem CID143230274
Molecular FormulaC23H22BrF8N7O3S
Molecular Weight708.43 g/mol
Exact Mass707.06
IUPAC Name3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide
SMILESCc1nc(CN2NC(C(F)(F)C(F)(F)F)=NC2C(F)(F)F)ncc1NC(=O)c1cccc(Br)c1C(=O)N[C@@H](C)CS(C)=O
InChIInChI=1S/C23H22BrF8N7O3S/c1-10(9-43(3)42)34-18(41)16-12(5-4-6-13(16)24)17(40)36-14-7-33-15(35-11(14)2)8-39-20(22(27,28)29)37-19(38-39)21(25,26)23(30,31)32/h4-7,10,20H,8-9H2,1-3H3,(H,34,41)(H,36,40)(H,37,38)/t10-,20?,43?/m0/s1
InChIKeyWAFGGNNQDSBMIW-OGPLYAJFSA-N
XLogP4.10
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.43
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(1-methylsulfinylpropan-2-yl)benzene-1,2-dicarboxamide
CID 74401022
1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
CID 70793679
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CID 58370410
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CID 11693180
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2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide
CID 143230255
1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide
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2-N-butan-2-yl-3-chloro-1-N-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
CID 58370483

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide?
The IUPAC name of 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide (CID 143230274) is 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide?
The canonical SMILES for 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide is Cc1nc(CN2NC(C(F)(F)C(F)(F)F)=NC2C(F)(F)F)ncc1NC(=O)c1cccc(Br)c1C(=O)N[C@@H](C)CS(C)=O.
What is the InChIKey of 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide?
The InChIKey is WAFGGNNQDSBMIW-OGPLYAJFSA-N. The full InChI is InChI=1S/C23H22BrF8N7O3S/c1-10(9-43(3)42)34-18(41)16-12(5-4-6-13(16)24)17(40)36-14-7-33-15(35-11(14)2)8-39-20(22(27,28)29)37-19(38-39)21(25,26)23(30,31)32/h4-7,10,20H,8-9H2,1-3H3,(H,34,41)(H,36,40)(H,37,38)/t10-,20?,43?/m0/s1.
What are the key properties of 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide?
3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 708.43 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-N-[4-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)-1,3-dihydro-1,2,4-triazol-2-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 143230274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).