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

C34H30F5N5O5 — CID 146632266

IUPACmethyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(C)c3ccccc3n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H30F5N5O5/c1-18-21-6-4-5-7-26(21)42(2)32(46)28(18)22-9-8-19(44-11-10-40-30(22)44)16-25(33(47)48-3)41-31(45)29-23(35)14-20(15-24(29)36)43-12-13-49-17-27(43)34(37,38)39/h4-11,14-15,25,27H,12-13,16-17H2,1-3H3,(H,41,45)/t25-,27-/m0/s1
InChIKeyJOQNKRHPRRMRNT-BDYUSTAISA-N
MW683.63 g/mol
LogP4.72
Rot. Bonds7

About methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(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-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 146632266) has the molecular formula C34H30F5N5O5 and a molecular weight of 683.63 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(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-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
PubChem CID146632266
Molecular FormulaC34H30F5N5O5
Molecular Weight683.63 g/mol
Exact Mass683.22
IUPAC Namemethyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(C)c3ccccc3n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H30F5N5O5/c1-18-21-6-4-5-7-26(21)42(2)32(46)28(18)22-9-8-19(44-11-10-40-30(22)44)16-25(33(47)48-3)41-31(45)29-23(35)14-20(15-24(29)36)43-12-13-49-17-27(43)34(37,38)39/h4-11,14-15,25,27H,12-13,16-17H2,1-3H3,(H,41,45)/t25-,27-/m0/s1
InChIKeyJOQNKRHPRRMRNT-BDYUSTAISA-N
XLogP4.72
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.63
LogP ≤ 54.72
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-(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-(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-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 146632266) is methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(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-(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-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(C)c3ccccc3n(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-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
The InChIKey is JOQNKRHPRRMRNT-BDYUSTAISA-N. The full InChI is InChI=1S/C34H30F5N5O5/c1-18-21-6-4-5-7-26(21)42(2)32(46)28(18)22-9-8-19(44-11-10-40-30(22)44)16-25(33(47)48-3)41-31(45)29-23(35)14-20(15-24(29)36)43-12-13-49-17-27(43)34(37,38)39/h4-11,14-15,25,27H,12-13,16-17H2,1-3H3,(H,41,45)/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-(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-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 683.63 g/mol, XLogP of 4.72, 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-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 146632266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).