methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate

C29H32F3N3O4 — CID 166774983

IUPACmethyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate
SMILESC=C1C=C(C)C=CN1/C(CC1CN(C(=O)OC)CCO1)=C(/c1c(F)cc(Nc2ccc(F)o2)cc1F)C(C)C
InChIInChI=1S/C29H32F3N3O4/c1-17(2)27(28-22(30)13-20(14-23(28)31)33-26-7-6-25(32)39-26)24(35-9-8-18(3)12-19(35)4)15-21-16-34(10-11-38-21)29(36)37-5/h6-9,12-14,17,21,33H,4,10-11,15-16H2,1-3,5H3/b27-24+
InChIKeyFGGMYNXUZHJJRX-SOYKGTTHSA-N
MW543.59 g/mol
LogP6.95
Rot. Bonds7

About methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate

methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate (PubChem CID 166774983) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate
PubChem CID166774983
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Namemethyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate
SMILESC=C1C=C(C)C=CN1/C(CC1CN(C(=O)OC)CCO1)=C(/c1c(F)cc(Nc2ccc(F)o2)cc1F)C(C)C
InChIInChI=1S/C29H32F3N3O4/c1-17(2)27(28-22(30)13-20(14-23(28)31)33-26-7-6-25(32)39-26)24(35-9-8-18(3)12-19(35)4)15-21-16-34(10-11-38-21)29(36)37-5/h6-9,12-14,17,21,33H,4,10-11,15-16H2,1-3,5H3/b27-24+
InChIKeyFGGMYNXUZHJJRX-SOYKGTTHSA-N
XLogP6.95
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate with MolForge

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Related Compounds

3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid
CID 167473068
methyl (2S)-2-[[2-[2,6-difluoro-4-(propan-2-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 166774868
2-methylpropyl 2-(2-methoxy-2-oxoethyl)morpholine-4-carboxylate
CID 113330714
methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate
CID 170960852
methyl (2S)-2-[[2-(4-benzamido-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965154
2-[4-[(3-fluoro-5-methylphenyl)carbamoyl]morpholin-2-yl]acetic acid
CID 79046066
(2R)-N-(3,5-difluoro-4-methoxyphenyl)-2-propan-2-ylmorpholine-4-carboxamide
CID 97340325
methyl 2-[4-(2,3-dimethylbutanoyl)morpholin-2-yl]acetate
CID 79806421
4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 154965097
(2S)-N-(2,3-difluorophenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 97278282
2-[(2S)-4-[(2R)-2-(3-fluorophenoxy)propanoyl]morpholin-2-yl]acetic acid
CID 125118657
(2R)-N-(2,3-difluorophenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 97278281

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate?
The IUPAC name of methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate (CID 166774983) is methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate is C=C1C=C(C)C=CN1/C(CC1CN(C(=O)OC)CCO1)=C(/c1c(F)cc(Nc2ccc(F)o2)cc1F)C(C)C.
What is the InChIKey of methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate?
The InChIKey is FGGMYNXUZHJJRX-SOYKGTTHSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-17(2)27(28-22(30)13-20(14-23(28)31)33-26-7-6-25(32)39-26)24(35-9-8-18(3)12-19(35)4)15-21-16-34(10-11-38-21)29(36)37-5/h6-9,12-14,17,21,33H,4,10-11,15-16H2,1-3,5H3/b27-24+.
What are the key properties of methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate?
methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate has a molecular weight of 543.59 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-[2,6-difluoro-4-[(5-fluorofuran-2-yl)amino]phenyl]-4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enyl]morpholine-4-carboxylate is sourced from PubChem (CID 166774983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).