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

C23H24F2N6O2 — CID 137351030

IUPAC5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1ncn(-c2ncc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)c1C(F)F
InChIInChI=1S/C23H24F2N6O2/c1-13-16(3-4-17-18(13)11-33-22(17)32)19-10-30(6-5-26-19)9-15-7-27-23(28-8-15)31-12-29-14(2)20(31)21(24)25/h3-4,7-8,12,19,21,26H,5-6,9-11H2,1-2H3/t19-/m0/s1
InChIKeyMMPHZSMWKTZISM-IBGZPJMESA-N
MW454.48 g/mol
LogP3.03
Rot. Bonds5

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

5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 137351030) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID137351030
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1ncn(-c2ncc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)c1C(F)F
InChIInChI=1S/C23H24F2N6O2/c1-13-16(3-4-17-18(13)11-33-22(17)32)19-10-30(6-5-26-19)9-15-7-27-23(28-8-15)31-12-29-14(2)20(31)21(24)25/h3-4,7-8,12,19,21,26H,5-6,9-11H2,1-2H3/t19-/m0/s1
InChIKeyMMPHZSMWKTZISM-IBGZPJMESA-N
XLogP3.03
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (CID 137351030) is 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1ncn(-c2ncc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)c1C(F)F.
What is the InChIKey of 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is MMPHZSMWKTZISM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-13-16(3-4-17-18(13)11-33-22(17)32)19-10-30(6-5-26-19)9-15-7-27-23(28-8-15)31-12-29-14(2)20(31)21(24)25/h3-4,7-8,12,19,21,26H,5-6,9-11H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 454.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 137351030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).