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

C30H27F5N6O5 — CID 161145013

IUPAC2,6-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
SMILESCCC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C30H27F5N6O5/c1-3-23(42)21(10-16-4-5-25(37-13-16)41-28(44)18-6-7-36-14-22(18)39(2)29(41)45)38-27(43)26-19(31)11-17(12-20(26)32)40-8-9-46-15-24(40)30(33,34)35/h4-7,11-14,21,24H,3,8-10,15H2,1-2H3,(H,38,43)/t21-,24+/m0/s1
InChIKeyZFWKJSLXLTWFIT-XUZZJYLKSA-N
MW646.57 g/mol
LogP2.85
Rot. Bonds8

About 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

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 (PubChem CID 161145013) has the molecular formula C30H27F5N6O5 and a molecular weight of 646.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID161145013
Molecular FormulaC30H27F5N6O5
Molecular Weight646.57 g/mol
Exact Mass646.20
IUPAC Name2,6-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
SMILESCCC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C30H27F5N6O5/c1-3-23(42)21(10-16-4-5-25(37-13-16)41-28(44)18-6-7-36-14-22(18)39(2)29(41)45)38-27(43)26-19(31)11-17(12-20(26)32)40-8-9-46-15-24(40)30(33,34)35/h4-7,11-14,21,24H,3,8-10,15H2,1-2H3,(H,38,43)/t21-,24+/m0/s1
InChIKeyZFWKJSLXLTWFIT-XUZZJYLKSA-N
XLogP2.85
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(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-[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
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
ethane;(2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid
CID 156638603
[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
methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 156638565
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of 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?
The InChIKey is ZFWKJSLXLTWFIT-XUZZJYLKSA-N. The full InChI is InChI=1S/C30H27F5N6O5/c1-3-23(42)21(10-16-4-5-25(37-13-16)41-28(44)18-6-7-36-14-22(18)39(2)29(41)45)38-27(43)26-19(31)11-17(12-20(26)32)40-8-9-46-15-24(40)30(33,34)35/h4-7,11-14,21,24H,3,8-10,15H2,1-2H3,(H,38,43)/t21-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 646.57 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161145013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).