methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate

C34H32F5N5O5 — CID 146615077

IUPACmethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc3c(n(C)c2=O)CCNC3)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H32F5N5O5/c1-43-27-7-9-40-16-19(27)12-23(32(43)46)22-6-5-18(21-4-3-8-41-30(21)22)13-26(33(47)48-2)42-31(45)29-24(35)14-20(15-25(29)36)44-10-11-49-17-28(44)34(37,38)39/h3-6,8,12,14-15,26,28,40H,7,9-11,13,16-17H2,1-2H3,(H,42,45)/t26-,28+/m0/s1
InChIKeyRQIJCHVENCCRMK-XTEPFMGCSA-N
MW685.65 g/mol
LogP3.81
Rot. Bonds7

About methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146615077) has the molecular formula C34H32F5N5O5 and a molecular weight of 685.65 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate
PubChem CID146615077
Molecular FormulaC34H32F5N5O5
Molecular Weight685.65 g/mol
Exact Mass685.23
IUPAC Namemethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc3c(n(C)c2=O)CCNC3)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H32F5N5O5/c1-43-27-7-9-40-16-19(27)12-23(32(43)46)22-6-5-18(21-4-3-8-41-30(21)22)13-26(33(47)48-2)42-31(45)29-24(35)14-20(15-25(29)36)44-10-11-49-17-28(44)34(37,38)39/h3-6,8,12,14-15,26,28,40H,7,9-11,13,16-17H2,1-2H3,(H,42,45)/t26-,28+/m0/s1
InChIKeyRQIJCHVENCCRMK-XTEPFMGCSA-N
XLogP3.81
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.65
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate (CID 146615077) is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2cc3c(n(C)c2=O)CCNC3)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is RQIJCHVENCCRMK-XTEPFMGCSA-N. The full InChI is InChI=1S/C34H32F5N5O5/c1-43-27-7-9-40-16-19(27)12-23(32(43)46)22-6-5-18(21-4-3-8-41-30(21)22)13-26(33(47)48-2)42-31(45)29-24(35)14-20(15-25(29)36)44-10-11-49-17-28(44)34(37,38)39/h3-6,8,12,14-15,26,28,40H,7,9-11,13,16-17H2,1-2H3,(H,42,45)/t26-,28+/m0/s1.
What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate?
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 685.65 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146615077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).