methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

C34H29F6N5O5 — CID 146632263

IUPACmethyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H29F6N5O5/c1-17-22-12-18(35)4-7-26(22)43(2)32(47)28(17)21-6-5-19(45-9-8-41-30(21)45)15-25(33(48)49-3)42-31(46)29-23(36)13-20(14-24(29)37)44-10-11-50-16-27(44)34(38,39)40/h4-9,12-14,25,27H,10-11,15-16H2,1-3H3,(H,42,46)/t25-,27-/m0/s1
InChIKeyYFLKCPKZJMMIJJ-BDYUSTAISA-N
MW701.62 g/mol
LogP4.86
Rot. Bonds7

About methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 146632263) has the molecular formula C34H29F6N5O5 and a molecular weight of 701.62 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
PubChem CID146632263
Molecular FormulaC34H29F6N5O5
Molecular Weight701.62 g/mol
Exact Mass701.21
IUPAC Namemethyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H29F6N5O5/c1-17-22-12-18(35)4-7-26(22)43(2)32(47)28(17)21-6-5-19(45-9-8-41-30(21)45)15-25(33(48)49-3)42-31(46)29-23(36)13-20(14-24(29)37)44-10-11-50-16-27(44)34(38,39)40/h4-9,12-14,25,27H,10-11,15-16H2,1-3H3,(H,42,46)/t25-,27-/m0/s1
InChIKeyYFLKCPKZJMMIJJ-BDYUSTAISA-N
XLogP4.86
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-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-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 146632263) is methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2nccn12)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-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
The InChIKey is YFLKCPKZJMMIJJ-BDYUSTAISA-N. The full InChI is InChI=1S/C34H29F6N5O5/c1-17-22-12-18(35)4-7-26(22)43(2)32(47)28(17)21-6-5-19(45-9-8-41-30(21)45)15-25(33(48)49-3)42-31(46)29-23(36)13-20(14-24(29)37)44-10-11-50-16-27(44)34(38,39)40/h4-9,12-14,25,27H,10-11,15-16H2,1-3H3,(H,42,46)/t25-,27-/m0/s1.
What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 701.62 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 146632263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).