2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C69H64F8N12O13 — CID 164967874

IUPAC2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCN[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OC.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)O
InChIInChI=1S/C34H30F4N6O6.C22H21N5O4.C13H13F4NO3/c1-18-13-20(43-11-12-50-17-27(43)34(36,37)38)15-23(35)28(18)30(45)41-24(32(47)49-3)14-19-6-7-25(29-21(19)5-4-9-40-29)44-31(46)22-8-10-39-16-26(22)42(2)33(44)48;1-23-16(21(29)31-3)11-13-6-7-17(19-14(13)5-4-9-25-19)27-20(28)15-8-10-24-12-18(15)26(2)22(27)30;1-7-4-8(5-9(14)11(7)12(19)20)18-2-3-21-6-10(18)13(15,16)17/h4-10,13,15-16,24,27H,11-12,14,17H2,1-3H3,(H,41,45);4-10,12,16,23H,11H2,1-3H3;4-5,10H,2-3,6H2,1H3,(H,19,20)/t24-,27+;16-;10-/m001/s1
InChIKeyCSHXGZCLLMTYQW-LLZYVQFGSA-N
MW1421.33 g/mol
LogP6.90
Rot. Bonds14

About 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 164967874) has the molecular formula C69H64F8N12O13 and a molecular weight of 1421.33 g/mol. Its IUPAC name is 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Name2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID164967874
Molecular FormulaC69H64F8N12O13
Molecular Weight1421.33 g/mol
Exact Mass1420.46
IUPAC Name2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCN[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OC.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)O
InChIInChI=1S/C34H30F4N6O6.C22H21N5O4.C13H13F4NO3/c1-18-13-20(43-11-12-50-17-27(43)34(36,37)38)15-23(35)28(18)30(45)41-24(32(47)49-3)14-19-6-7-25(29-21(19)5-4-9-40-29)44-31(46)22-8-10-39-16-26(22)42(2)33(44)48;1-23-16(21(29)31-3)11-13-6-7-17(19-14(13)5-4-9-25-19)27-20(28)15-8-10-24-12-18(15)26(2)22(27)30;1-7-4-8(5-9(14)11(7)12(19)20)18-2-3-21-6-10(18)13(15,16)17/h4-10,13,15-16,24,27H,11-12,14,17H2,1-3H3,(H,41,45);4-10,12,16,23H,11H2,1-3H3;4-5,10H,2-3,6H2,1H3,(H,19,20)/t24-,27+;16-;10-/m001/s1
InChIKeyCSHXGZCLLMTYQW-LLZYVQFGSA-N
XLogP6.90
TPSA295.53 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.33
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate with MolForge

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Related Compounds

Emvistegrast
CID 146614402
US11116760, Example 356
CID 146566620
US11116760, Example 406
CID 146566895
US11116760, Example 404
CID 146566933
US11116760, Example 402
CID 146566999
US11116760, Example 399
CID 146567060
US11116760, Example 401
CID 146567104
US11116760, Example 108
CID 146567227
US11116760, Example 436
CID 146614470
US11116760, Example 416
CID 146614474
US11116760, Example 411
CID 146614478
US11116760, Example 409
CID 146614479

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 164967874) is 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is CN[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OC.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is CSHXGZCLLMTYQW-LLZYVQFGSA-N. The full InChI is InChI=1S/C34H30F4N6O6.C22H21N5O4.C13H13F4NO3/c1-18-13-20(43-11-12-50-17-27(43)34(36,37)38)15-23(35)28(18)30(45)41-24(32(47)49-3)14-19-6-7-25(29-21(19)5-4-9-40-29)44-31(46)22-8-10-39-16-26(22)42(2)33(44)48;1-23-16(21(29)31-3)11-13-6-7-17(19-14(13)5-4-9-25-19)27-20(28)15-8-10-24-12-18(15)26(2)22(27)30;1-7-4-8(5-9(14)11(7)12(19)20)18-2-3-21-6-10(18)13(15,16)17/h4-10,13,15-16,24,27H,11-12,14,17H2,1-3H3,(H,41,45);4-10,12,16,23H,11H2,1-3H3;4-5,10H,2-3,6H2,1H3,(H,19,20)/t24-,27+;16-;10-/m001/s1.
What are the key properties of 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 1421.33 g/mol, XLogP of 6.90, 14 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic 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)quinolin-5-yl]propanoate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 164967874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).