(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid

C33H27F5N6O6 — CID 146614482

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1
InChIInChI=1S/C33H27F5N6O6/c1-16-10-20-25(14-40-16)42(2)32(49)44(30(20)46)24-6-5-17(19-4-3-7-39-28(19)24)11-23(31(47)48)41-29(45)27-21(34)12-18(13-22(27)35)43-8-9-50-15-26(43)33(36,37)38/h3-7,10,12-14,23,26H,8-9,11,15H2,1-2H3,(H,41,45)(H,47,48)/t23-,26+/m0/s1
InChIKeyQFIYFVYUALBPJD-JYFHCDHNSA-N
MW698.61 g/mol
LogP3.41
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614482) has the molecular formula C33H27F5N6O6 and a molecular weight of 698.61 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146614482
Molecular FormulaC33H27F5N6O6
Molecular Weight698.61 g/mol
Exact Mass698.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1
InChIInChI=1S/C33H27F5N6O6/c1-16-10-20-25(14-40-16)42(2)32(49)44(30(20)46)24-6-5-17(19-4-3-7-39-28(19)24)11-23(31(47)48)41-29(45)27-21(34)12-18(13-22(27)35)43-8-9-50-15-26(43)33(36,37)38/h3-7,10,12-14,23,26H,8-9,11,15H2,1-2H3,(H,41,45)(H,47,48)/t23-,26+/m0/s1
InChIKeyQFIYFVYUALBPJD-JYFHCDHNSA-N
XLogP3.41
TPSA148.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.61
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid with MolForge

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Related Compounds

Emvistegrast
CID 146614402
2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide
CID 171920691
US11116760, Example 356
CID 146566620
US11116760, Example 105
CID 146566768
US11116760, Example 101
CID 146566773
US11116760, Example 136
CID 146566803
US11116760, Example 127
CID 146566827
US11116760, Example 94
CID 146566832
US11116760, Example 131
CID 146566851
US11116760, Example 406
CID 146566895
US11116760, Example 137
CID 146566911
US11116760, Example 404
CID 146566933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (CID 146614482) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is Cc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is QFIYFVYUALBPJD-JYFHCDHNSA-N. The full InChI is InChI=1S/C33H27F5N6O6/c1-16-10-20-25(14-40-16)42(2)32(49)44(30(20)46)24-6-5-17(19-4-3-7-39-28(19)24)11-23(31(47)48)41-29(45)27-21(34)12-18(13-22(27)35)43-8-9-50-15-26(43)33(36,37)38/h3-7,10,12-14,23,26H,8-9,11,15H2,1-2H3,(H,41,45)(H,47,48)/t23-,26+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 698.61 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).