5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one

C20H18F3N5O3 — CID 139388146

IUPAC5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CNCc2cnc(-n3cnc(C(F)(F)F)c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C20H18F3N5O3/c1-11-13(2-3-14-15(11)9-31-18(14)30)16(29)7-24-4-12-5-25-19(26-6-12)28-8-17(27-10-28)20(21,22)23/h2-3,5-6,8,10,16,24,29H,4,7,9H2,1H3/t16-/m0/s1
InChIKeyKUCWGZKBSQMTKL-INIZCTEOSA-N
MW433.39 g/mol
LogP2.48
Rot. Bonds6

About 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 139388146) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID139388146
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CNCc2cnc(-n3cnc(C(F)(F)F)c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C20H18F3N5O3/c1-11-13(2-3-14-15(11)9-31-18(14)30)16(29)7-24-4-12-5-25-19(26-6-12)28-8-17(27-10-28)20(21,22)23/h2-3,5-6,8,10,16,24,29H,4,7,9H2,1H3/t16-/m0/s1
InChIKeyKUCWGZKBSQMTKL-INIZCTEOSA-N
XLogP2.48
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Related Compounds

8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 121314020
US10723723, Example 93
CID 139388202
US10723723, Example 115
CID 139388114
US10723723, Example 83
CID 139388241
US10723723, Example 110
CID 139388397
US10723723, Example 90
CID 139388399
5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 112500052
5-[(1R)-1-hydroxy-2-[[1-(5-isocyano-2-pyridinyl)piperidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 112500053
5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 112500054
5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 112500055
US9751881, Example 43
CID 117852223
US9751881, Example 54
CID 117852251

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 139388146) is 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CNCc2cnc(-n3cnc(C(F)(F)F)c3)nc2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is KUCWGZKBSQMTKL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-11-13(2-3-14-15(11)9-31-18(14)30)16(29)7-24-4-12-5-25-19(26-6-12)28-8-17(27-10-28)20(21,22)23/h2-3,5-6,8,10,16,24,29H,4,7,9H2,1H3/t16-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 433.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[[2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-5-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 139388146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).