methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate

C22H26F3N5O5S — CID 130335178

IUPACmethyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc([C@H](Nc3ncc(C(C)(C)O)c(C(F)(F)F)n3)C(C)C)[nH]c2cc1S(C)(=O)=O
InChIInChI=1S/C22H26F3N5O5S/c1-10(2)16(29-20-26-9-12(21(3,4)32)17(30-20)22(23,24)25)18-27-13-7-11(19(31)35-5)15(36(6,33)34)8-14(13)28-18/h7-10,16,32H,1-6H3,(H,27,28)(H,26,29,30)/t16-/m1/s1
InChIKeyUJZCECCVRNTMEO-MRXNPFEDSA-N
MW529.54 g/mol
LogP3.60
Rot. Bonds7

About methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate

methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate (PubChem CID 130335178) has the molecular formula C22H26F3N5O5S and a molecular weight of 529.54 g/mol. Its IUPAC name is methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate
PubChem CID130335178
Molecular FormulaC22H26F3N5O5S
Molecular Weight529.54 g/mol
Exact Mass529.16
IUPAC Namemethyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc([C@H](Nc3ncc(C(C)(C)O)c(C(F)(F)F)n3)C(C)C)[nH]c2cc1S(C)(=O)=O
InChIInChI=1S/C22H26F3N5O5S/c1-10(2)16(29-20-26-9-12(21(3,4)32)17(30-20)22(23,24)25)18-27-13-7-11(19(31)35-5)15(36(6,33)34)8-14(13)28-18/h7-10,16,32H,1-6H3,(H,27,28)(H,26,29,30)/t16-/m1/s1
InChIKeyUJZCECCVRNTMEO-MRXNPFEDSA-N
XLogP3.60
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate (CID 130335178) is methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc([C@H](Nc3ncc(C(C)(C)O)c(C(F)(F)F)n3)C(C)C)[nH]c2cc1S(C)(=O)=O.
What is the InChIKey of methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate?
The InChIKey is UJZCECCVRNTMEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26F3N5O5S/c1-10(2)16(29-20-26-9-12(21(3,4)32)17(30-20)22(23,24)25)18-27-13-7-11(19(31)35-5)15(36(6,33)34)8-14(13)28-18/h7-10,16,32H,1-6H3,(H,27,28)(H,26,29,30)/t16-/m1/s1.
What are the key properties of methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate?
methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate has a molecular weight of 529.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropyl]-6-methylsulfonyl-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 130335178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).