ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate

C29H30F3N5O3 — CID 72720581

IUPACethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(-c3cn4c(Cc5ccccc5OC(F)F)c(C)nc4cc3F)cn2)CC1
InChIInChI=1S/C29H30F3N5O3/c1-4-39-26(38)29(3)9-11-36(12-10-29)28-33-15-20(16-34-28)21-17-37-23(18(2)35-25(37)14-22(21)30)13-19-7-5-6-8-24(19)40-27(31)32/h5-8,14-17,27H,4,9-13H2,1-3H3
InChIKeyYLHVQKLFBGXWAZ-UHFFFAOYSA-N
MW553.59 g/mol
LogP5.60
Rot. Bonds8

About ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate

ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 72720581) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-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]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
PubChem CID72720581
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Nameethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(-c3cn4c(Cc5ccccc5OC(F)F)c(C)nc4cc3F)cn2)CC1
InChIInChI=1S/C29H30F3N5O3/c1-4-39-26(38)29(3)9-11-36(12-10-29)28-33-15-20(16-34-28)21-17-37-23(18(2)35-25(37)14-22(21)30)13-19-7-5-6-8-24(19)40-27(31)32/h5-8,14-17,27H,4,9-13H2,1-3H3
InChIKeyYLHVQKLFBGXWAZ-UHFFFAOYSA-N
XLogP5.60
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-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]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (CID 72720581) is ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-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]methyl]-7-fluoro-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]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(c2ncc(-c3cn4c(Cc5ccccc5OC(F)F)c(C)nc4cc3F)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The InChIKey is YLHVQKLFBGXWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-4-39-26(38)29(3)9-11-36(12-10-29)28-33-15-20(16-34-28)21-17-37-23(18(2)35-25(37)14-22(21)30)13-19-7-5-6-8-24(19)40-27(31)32/h5-8,14-17,27H,4,9-13H2,1-3H3.
What are the key properties of ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 553.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 72720581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).