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

C28H30F2N6O4 — CID 122620828

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one
SMILESCc1nc(N2CCN(C(=O)CO)[C@H](C)C2)ncc1-c1ccc2c(=O)n(C)n(Cc3ccccc3OC(F)F)c2c1
InChIInChI=1S/C28H30F2N6O4/c1-17-14-34(10-11-35(17)25(38)16-37)28-31-13-22(18(2)32-28)19-8-9-21-23(12-19)36(33(3)26(21)39)15-20-6-4-5-7-24(20)40-27(29)30/h4-9,12-13,17,27,37H,10-11,14-16H2,1-3H3/t17-/m1/s1
InChIKeySCEIMXNTSMCXNM-QGZVFWFLSA-N
MW552.58 g/mol
LogP2.78
Rot. Bonds7

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

1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122620828) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID122620828
Molecular FormulaC28H30F2N6O4
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one
SMILESCc1nc(N2CCN(C(=O)CO)[C@H](C)C2)ncc1-c1ccc2c(=O)n(C)n(Cc3ccccc3OC(F)F)c2c1
InChIInChI=1S/C28H30F2N6O4/c1-17-14-34(10-11-35(17)25(38)16-37)28-31-13-22(18(2)32-28)19-8-9-21-23(12-19)36(33(3)26(21)39)15-20-6-4-5-7-24(20)40-27(29)30/h4-9,12-13,17,27,37H,10-11,14-16H2,1-3H3/t17-/m1/s1
InChIKeySCEIMXNTSMCXNM-QGZVFWFLSA-N
XLogP2.78
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one (CID 122620828) is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one is Cc1nc(N2CCN(C(=O)CO)[C@H](C)C2)ncc1-c1ccc2c(=O)n(C)n(Cc3ccccc3OC(F)F)c2c1.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is SCEIMXNTSMCXNM-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-17-14-34(10-11-35(17)25(38)16-37)28-31-13-22(18(2)32-28)19-8-9-21-23(12-19)36(33(3)26(21)39)15-20-6-4-5-7-24(20)40-27(29)30/h4-9,12-13,17,27,37H,10-11,14-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 552.58 g/mol, XLogP of 2.78, 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]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]-4-methylpyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).