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

C29H31F2N5O4 — CID 162672319

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(c3)N(Cc3ccccc3OC(F)F)C(C)(C)C4=O)cn2)CCN1C(=O)CO
InChIInChI=1S/C29H31F2N5O4/c1-18-15-34(10-11-35(18)25(38)17-37)28-32-13-21(14-33-28)19-8-9-22-23(12-19)36(29(2,3)26(22)39)16-20-6-4-5-7-24(20)40-27(30)31/h4-9,12-14,18,27,37H,10-11,15-17H2,1-3H3/t18-/m1/s1
InChIKeyQBELGFUORSPKRN-GOSISDBHSA-N
MW551.59 g/mol
LogP3.76
Rot. Bonds7

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

1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one (PubChem CID 162672319) has the molecular formula C29H31F2N5O4 and a molecular weight of 551.59 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one
PubChem CID162672319
Molecular FormulaC29H31F2N5O4
Molecular Weight551.59 g/mol
Exact Mass551.23
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(c3)N(Cc3ccccc3OC(F)F)C(C)(C)C4=O)cn2)CCN1C(=O)CO
InChIInChI=1S/C29H31F2N5O4/c1-18-15-34(10-11-35(18)25(38)17-37)28-32-13-21(14-33-28)19-8-9-22-23(12-19)36(29(2,3)26(22)39)16-20-6-4-5-7-24(20)40-27(30)31/h4-9,12-14,18,27,37H,10-11,15-17H2,1-3H3/t18-/m1/s1
InChIKeyQBELGFUORSPKRN-GOSISDBHSA-N
XLogP3.76
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]pyrimidin-5-yl]-2,2-dimethylindol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one (CID 162672319) is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one is C[C@@H]1CN(c2ncc(-c3ccc4c(c3)N(Cc3ccccc3OC(F)F)C(C)(C)C4=O)cn2)CCN1C(=O)CO.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one?
The InChIKey is QBELGFUORSPKRN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31F2N5O4/c1-18-15-34(10-11-35(18)25(38)17-37)28-32-13-21(14-33-28)19-8-9-22-23(12-19)36(29(2,3)26(22)39)16-20-6-4-5-7-24(20)40-27(30)31/h4-9,12-14,18,27,37H,10-11,15-17H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one has a molecular weight of 551.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]pyrimidin-5-yl]-2,2-dimethylindol-3-one is sourced from PubChem (CID 162672319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).