1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one

C28H31F2N5O3 — CID 129071730

IUPAC1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Nc4ncncc4OC)cc3C23CCN(CC(F)F)CC3)cc1
InChIInChI=1S/C28H31F2N5O3/c1-18-12-20(33-26-23(38-3)14-31-17-32-26)13-22-25(18)27(36)35(15-19-4-6-21(37-2)7-5-19)28(22)8-10-34(11-9-28)16-24(29)30/h4-7,12-14,17,24H,8-11,15-16H2,1-3H3,(H,31,32,33)
InChIKeySKHVCTKOBSZZNM-UHFFFAOYSA-N
MW523.58 g/mol
LogP4.76
Rot. Bonds8

About 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one

1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one (PubChem CID 129071730) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
PubChem CID129071730
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Nc4ncncc4OC)cc3C23CCN(CC(F)F)CC3)cc1
InChIInChI=1S/C28H31F2N5O3/c1-18-12-20(33-26-23(38-3)14-31-17-32-26)13-22-25(18)27(36)35(15-19-4-6-21(37-2)7-5-19)28(22)8-10-34(11-9-28)16-24(29)30/h4-7,12-14,17,24H,8-11,15-16H2,1-3H3,(H,31,32,33)
InChIKeySKHVCTKOBSZZNM-UHFFFAOYSA-N
XLogP4.76
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one with MolForge

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Related Compounds

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108401
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76325055
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040229
N-[3-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127041806
Morpholino(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)phenyl)methanone
CID 44194685
(5-Methoxy-2-methyl-4-(4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)(morpholino)methanone
CID 71451846
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one
CID 71451850
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724986
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 127028641
5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522545
5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 58522556

Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one (CID 129071730) is 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one is COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncncc4OC)cc3C23CCN(CC(F)F)CC3)cc1.
What is the InChIKey of 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one?
The InChIKey is SKHVCTKOBSZZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-18-12-20(33-26-23(38-3)14-31-17-32-26)13-22-25(18)27(36)35(15-19-4-6-21(37-2)7-5-19)28(22)8-10-34(11-9-28)16-24(29)30/h4-7,12-14,17,24H,8-11,15-16H2,1-3H3,(H,31,32,33).
What are the key properties of 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one?
1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one has a molecular weight of 523.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[isoindole-3,4'-piperidine]-1-one is sourced from PubChem (CID 129071730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).