(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]propanoic acid

C29H23F6N5O4 — CID 146614450

About (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]propanoic acid

(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]propanoic acid (PubChem CID 146614450) has the molecular formula C29H23F6N5O4 and a molecular weight of 619.52 g/mol. Its IUPAC name is (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]propanoic acid.

Molecular Properties

• Compound Name: (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]propanoic acid
• PubChem CID: 146614450
• Molecular Formula: C29H23F6N5O4
• Molecular Weight: 619.52 g/mol
• Exact Mass: 619.17
• IUPAC Name: (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]propanoic acid
• SMILES: Cc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)ncc1F
• InChI: InChI=1S/C29H23F6N5O4/c1-14-21(32)12-37-26(38-14)18-5-4-15(17-3-2-6-36-25(17)18)9-22(28(42)43)39-27(41)24-19(30)10-16(11-20(24)31)40-7-8-44-13-23(40)29(33,34)35/h2-6,10-12,22-23H,7-9,13H2,1H3,(H,39,41)(H,42,43)/t22-,23+/m0/s1
• InChIKey: POXSFAGYAOVNTR-XZOQPEGZSA-N
• XLogP: 4.61
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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]propanoic acid?

The IUPAC name of (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]propanoic acid (CID 146614450) is (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]propanoic acid.

What is the SMILES notation for (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]propanoic acid?

The canonical SMILES for (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]propanoic acid is Cc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)ncc1F.

What is the InChIKey of (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]propanoic acid?

The InChIKey is POXSFAGYAOVNTR-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H23F6N5O4/c1-14-21(32)12-37-26(38-14)18-5-4-15(17-3-2-6-36-25(17)18)9-22(28(42)43)39-27(41)24-19(30)10-16(11-20(24)31)40-7-8-44-13-23(40)29(33,34)35/h2-6,10-12,22-23H,7-9,13H2,1H3,(H,39,41)(H,42,43)/t22-,23+/m0/s1.

What are the key properties of (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]propanoic acid?

(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]propanoic acid has a molecular weight of 619.52 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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]propanoic acid is sourced from PubChem (CID 146614450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).