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

C34H30F4N6O6 — CID 146614418

IUPACmethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H30F4N6O6/c1-18-14-20(43-12-13-50-17-26(43)34(36,37)38)16-23(35)27(18)30(45)41-24(32(47)49-3)15-19-8-9-25(28-21(19)6-4-10-39-28)44-31(46)22-7-5-11-40-29(22)42(2)33(44)48/h4-11,14,16,24,26H,12-13,15,17H2,1-3H3,(H,41,45)/t24-,26+/m0/s1
InChIKeyDQSFXDIDVXDKJJ-AZGAKELHSA-N
MW694.64 g/mol
LogP3.36
Rot. Bonds7

About methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-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[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146614418) has the molecular formula C34H30F4N6O6 and a molecular weight of 694.64 g/mol. Its IUPAC name is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID146614418
Molecular FormulaC34H30F4N6O6
Molecular Weight694.64 g/mol
Exact Mass694.22
IUPAC Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H30F4N6O6/c1-18-14-20(43-12-13-50-17-26(43)34(36,37)38)16-23(35)27(18)30(45)41-24(32(47)49-3)15-19-8-9-25(28-21(19)6-4-10-39-28)44-31(46)22-7-5-11-40-29(22)42(2)33(44)48/h4-11,14,16,24,26H,12-13,15,17H2,1-3H3,(H,41,45)/t24-,26+/m0/s1
InChIKeyDQSFXDIDVXDKJJ-AZGAKELHSA-N
XLogP3.36
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-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-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 146614418) is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is DQSFXDIDVXDKJJ-AZGAKELHSA-N. The full InChI is InChI=1S/C34H30F4N6O6/c1-18-14-20(43-12-13-50-17-26(43)34(36,37)38)16-23(35)27(18)30(45)41-24(32(47)49-3)15-19-8-9-25(28-21(19)6-4-10-39-28)44-31(46)22-7-5-11-40-29(22)42(2)33(44)48/h4-11,14,16,24,26H,12-13,15,17H2,1-3H3,(H,41,45)/t24-,26+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-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[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 694.64 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146614418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).