1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

C27H27F3N6O4 — CID 122621565

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESC[C@@H]1CN(C(=O)CO)CCN1c1ncc(-c2ccc3c(=O)n(C)n(Cc4ccccc4OC(F)F)c3c2F)cn1
InChIInChI=1S/C27H27F3N6O4/c1-16-13-34(22(38)15-37)9-10-35(16)27-31-11-18(12-32-27)19-7-8-20-24(23(19)28)36(33(2)25(20)39)14-17-5-3-4-6-21(17)40-26(29)30/h3-8,11-12,16,26,37H,9-10,13-15H2,1-2H3/t16-/m1/s1
InChIKeyAUPUNBBIJIYHHI-MRXNPFEDSA-N
MW556.55 g/mol
LogP2.62
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122621565) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID122621565
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESC[C@@H]1CN(C(=O)CO)CCN1c1ncc(-c2ccc3c(=O)n(C)n(Cc4ccccc4OC(F)F)c3c2F)cn1
InChIInChI=1S/C27H27F3N6O4/c1-16-13-34(22(38)15-37)9-10-35(16)27-31-11-18(12-32-27)19-7-8-20-24(23(19)28)36(33(2)25(20)39)14-17-5-3-4-6-21(17)40-26(29)30/h3-8,11-12,16,26,37H,9-10,13-15H2,1-2H3/t16-/m1/s1
InChIKeyAUPUNBBIJIYHHI-MRXNPFEDSA-N
XLogP2.62
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 122621565) is 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is C[C@@H]1CN(C(=O)CO)CCN1c1ncc(-c2ccc3c(=O)n(C)n(Cc4ccccc4OC(F)F)c3c2F)cn1.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is AUPUNBBIJIYHHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-16-13-34(22(38)15-37)9-10-35(16)27-31-11-18(12-32-27)19-7-8-20-24(23(19)28)36(33(2)25(20)39)14-17-5-3-4-6-21(17)40-26(29)30/h3-8,11-12,16,26,37H,9-10,13-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 556.55 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122621565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).