5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C21H21F2N5O3 — CID 139388399

IUPAC5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1ncn(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)c1C(F)F
InChIInChI=1S/C21H21F2N5O3/c1-11-14(3-4-15-16(11)9-31-20(15)30)17(29)8-24-5-13-6-25-21(26-7-13)28-10-27-12(2)18(28)19(22)23/h3-4,6-7,10,17,19,24,29H,5,8-9H2,1-2H3/t17-/m0/s1
InChIKeyNWLNJXRBDYQZLF-KRWDZBQOSA-N
MW429.43 g/mol
LogP2.71
Rot. Bonds7

About 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 139388399) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID139388399
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1ncn(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)c1C(F)F
InChIInChI=1S/C21H21F2N5O3/c1-11-14(3-4-15-16(11)9-31-20(15)30)17(29)8-24-5-13-6-25-21(26-7-13)28-10-27-12(2)18(28)19(22)23/h3-4,6-7,10,17,19,24,29H,5,8-9H2,1-2H3/t17-/m0/s1
InChIKeyNWLNJXRBDYQZLF-KRWDZBQOSA-N
XLogP2.71
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 139388399) is 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1ncn(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)c1C(F)F.
What is the InChIKey of 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is NWLNJXRBDYQZLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-11-14(3-4-15-16(11)9-31-20(15)30)17(29)8-24-5-13-6-25-21(26-7-13)28-10-27-12(2)18(28)19(22)23/h3-4,6-7,10,17,19,24,29H,5,8-9H2,1-2H3/t17-/m0/s1.
What are the key properties of 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 429.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 139388399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).