methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate

C36H35F4N3O4 — CID 177027611

About methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate

methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate (PubChem CID 177027611) has the molecular formula C36H35F4N3O4 and a molecular weight of 649.69 g/mol. Its IUPAC name is methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate
• PubChem CID: 177027611
• Molecular Formula: C36H35F4N3O4
• Molecular Weight: 649.69 g/mol
• Exact Mass: 649.26
• IUPAC Name: methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1cccc2c1CC[C@@H]2c1c(C(F)(F)F)c2ccccc2n(C)c1=O)NC(=O)c1c(F)cccc1CN1CCCC1
• InChI: InChI=1S/C36H35F4N3O4/c1-42-29-14-4-3-11-26(29)32(36(38,39)40)31(34(42)45)25-16-15-23-21(9-7-12-24(23)25)19-28(35(46)47-2)41-33(44)30-22(10-8-13-27(30)37)20-43-17-5-6-18-43/h3-4,7-14,25,28H,5-6,15-20H2,1-2H3,(H,41,44)/t25-,28-/m0/s1
• InChIKey: TVEONJOGTAFGGD-LSYYVWMOSA-N
• XLogP: 5.88
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.69
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate (CID 177027611) is methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate is COC(=O)[C@H](Cc1cccc2c1CC[C@@H]2c1c(C(F)(F)F)c2ccccc2n(C)c1=O)NC(=O)c1c(F)cccc1CN1CCCC1.

What is the InChIKey of methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate?

The InChIKey is TVEONJOGTAFGGD-LSYYVWMOSA-N. The full InChI is InChI=1S/C36H35F4N3O4/c1-42-29-14-4-3-11-26(29)32(36(38,39)40)31(34(42)45)25-16-15-23-21(9-7-12-24(23)25)19-28(35(46)47-2)41-33(44)30-22(10-8-13-27(30)37)20-43-17-5-6-18-43/h3-4,7-14,25,28H,5-6,15-20H2,1-2H3,(H,41,44)/t25-,28-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate?

methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate has a molecular weight of 649.69 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate is sourced from PubChem (CID 177027611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).