2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide

C32H31F4N5O5 — CID 158503850

IUPAC2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
SMILESCCC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)cc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C32H31F4N5O5/c1-4-26(42)24(14-19-5-7-20(8-6-19)41-30(44)22-9-10-37-16-25(22)39(3)31(41)45)38-29(43)28-18(2)13-21(15-23(28)33)40-11-12-46-17-27(40)32(34,35)36/h5-10,13,15-16,24,27H,4,11-12,14,17H2,1-3H3,(H,38,43)/t24-,27+/m0/s1
InChIKeyADFQEJBJUKPSOJ-RPLLCQBOSA-N
MW641.62 g/mol
LogP3.62
Rot. Bonds8

About 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide

2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide (PubChem CID 158503850) has the molecular formula C32H31F4N5O5 and a molecular weight of 641.62 g/mol. Its IUPAC name is 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
PubChem CID158503850
Molecular FormulaC32H31F4N5O5
Molecular Weight641.62 g/mol
Exact Mass641.23
IUPAC Name2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
SMILESCCC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)cc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C32H31F4N5O5/c1-4-26(42)24(14-19-5-7-20(8-6-19)41-30(44)22-9-10-37-16-25(22)39(3)31(41)45)38-29(43)28-18(2)13-21(15-23(28)33)40-11-12-46-17-27(40)32(34,35)36/h5-10,13,15-16,24,27H,4,11-12,14,17H2,1-3H3,(H,38,43)/t24-,27+/m0/s1
InChIKeyADFQEJBJUKPSOJ-RPLLCQBOSA-N
XLogP3.62
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide with MolForge

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Related Compounds

2,6-difluoro-N-[(2S)-1-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
CID 161145013
2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxo-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
CID 158351907
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
CID 146566620
2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 158412684
[(2S)-butan-2-yl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 146614475
2-methylpropyl 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 146615032
[2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 146567263
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 146614379
[2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 162615943
deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-amino-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 164958044
[1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium
CID 152990571
2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 161421891

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide?
The IUPAC name of 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide (CID 158503850) is 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide?
The canonical SMILES for 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide is CCC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)cc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide?
The InChIKey is ADFQEJBJUKPSOJ-RPLLCQBOSA-N. The full InChI is InChI=1S/C32H31F4N5O5/c1-4-26(42)24(14-19-5-7-20(8-6-19)41-30(44)22-9-10-37-16-25(22)39(3)31(41)45)38-29(43)28-18(2)13-21(15-23(28)33)40-11-12-46-17-27(40)32(34,35)36/h5-10,13,15-16,24,27H,4,11-12,14,17H2,1-3H3,(H,38,43)/t24-,27+/m0/s1.
What are the key properties of 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide?
2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide has a molecular weight of 641.62 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide is sourced from PubChem (CID 158503850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).