methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate

C30H25F6N5O4 — CID 158965394

About methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate (PubChem CID 158965394) has the molecular formula C30H25F6N5O4 and a molecular weight of 633.55 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate
• PubChem CID: 158965394
• Molecular Formula: C30H25F6N5O4
• Molecular Weight: 633.55 g/mol
• Exact Mass: 633.18
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ncc(F)c(C)n2)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C30H25F6N5O4/c1-15-22(33)13-38-27(39-15)19-6-5-16(18-4-3-7-37-26(18)19)10-23(29(43)44-2)40-28(42)25-20(31)11-17(12-21(25)32)41-8-9-45-14-24(41)30(34,35)36/h3-7,11-13,23-24H,8-10,14H2,1-2H3,(H,40,42)/t23-,24+/m0/s1
• InChIKey: NXVWMEJTWSNPOT-BJKOFHAPSA-N
• XLogP: 4.70
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(5-fluoro-4-methylpyrimidin-2-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-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate (CID 158965394) is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-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-(5-fluoro-4-methylpyrimidin-2-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-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2ncc(F)c(C)n2)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-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate?

The InChIKey is NXVWMEJTWSNPOT-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H25F6N5O4/c1-15-22(33)13-38-27(39-15)19-6-5-16(18-4-3-7-37-26(18)19)10-23(29(43)44-2)40-28(42)25-20(31)11-17(12-21(25)32)41-8-9-45-14-24(41)30(34,35)36/h3-7,11-13,23-24H,8-10,14H2,1-2H3,(H,40,42)/t23-,24+/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-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate?

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate has a molecular weight of 633.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 158965394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).