ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate

C29H31F2N5O4 — CID 118235760

IUPACethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(-c3ccc4nc(C)c(C(O)c5ccccc5OC(F)F)n4c3)cn2)CC1
InChIInChI=1S/C29H31F2N5O4/c1-4-39-26(38)29(3)11-13-35(14-12-29)28-32-15-20(16-33-28)19-9-10-23-34-18(2)24(36(23)17-19)25(37)21-7-5-6-8-22(21)40-27(30)31/h5-10,15-17,25,27,37H,4,11-14H2,1-3H3
InChIKeyDSRUKCBVQJMODT-UHFFFAOYSA-N
MW551.59 g/mol
LogP4.95
Rot. Bonds8

About ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate

ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118235760) has the molecular formula C29H31F2N5O4 and a molecular weight of 551.59 g/mol. Its IUPAC name is ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
PubChem CID118235760
Molecular FormulaC29H31F2N5O4
Molecular Weight551.59 g/mol
Exact Mass551.23
IUPAC Nameethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(-c3ccc4nc(C)c(C(O)c5ccccc5OC(F)F)n4c3)cn2)CC1
InChIInChI=1S/C29H31F2N5O4/c1-4-39-26(38)29(3)11-13-35(14-12-29)28-32-15-20(16-33-28)19-9-10-23-34-18(2)24(36(23)17-19)25(37)21-7-5-6-8-22(21)40-27(30)31/h5-10,15-17,25,27,37H,4,11-14H2,1-3H3
InChIKeyDSRUKCBVQJMODT-UHFFFAOYSA-N
XLogP4.95
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
CID 118235633
ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate
CID 72722010
[1-[5-[3-[1-[2-(difluoromethoxy)phenyl]ethyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol
CID 118235677
(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-[2-(difluoromethoxy)phenyl]methanol
CID 118235690
1-[5-[3-[(R)-[2-(difluoromethoxy)phenyl]-hydroxymethyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol
CID 145208902
1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 118235507
potassium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-2-methylmorpholine-2-carboxylate
CID 118235680
sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
CID 118235638
(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 118235480
methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate
CID 118235740
azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate
CID 118235589
[6-bromo-2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-[2-(difluoromethoxy)phenyl]methanol
CID 118235428

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (CID 118235760) is ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(c2ncc(-c3ccc4nc(C)c(C(O)c5ccccc5OC(F)F)n4c3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The InChIKey is DSRUKCBVQJMODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O4/c1-4-39-26(38)29(3)11-13-35(14-12-29)28-32-15-20(16-33-28)19-9-10-23-34-18(2)24(36(23)17-19)25(37)21-7-5-6-8-22(21)40-27(30)31/h5-10,15-17,25,27,37H,4,11-14H2,1-3H3.
What are the key properties of ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 551.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118235760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).