(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid

C31H26F5N5O4 — CID 146614452

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614452) has the molecular formula C31H26F5N5O4 and a molecular weight of 627.57 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid
• PubChem CID: 146614452
• Molecular Formula: C31H26F5N5O4
• Molecular Weight: 627.57 g/mol
• Exact Mass: 627.19
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(-c2ncc3c(n2)CCC3)c2ncccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C31H26F5N5O4/c32-21-12-18(41-9-10-45-15-25(41)31(34,35)36)13-22(33)26(21)29(42)40-24(30(43)44)11-16-6-7-20(27-19(16)4-2-8-37-27)28-38-14-17-3-1-5-23(17)39-28/h2,4,6-8,12-14,24-25H,1,3,5,9-11,15H2,(H,40,42)(H,43,44)/t24-,25+/m0/s1
• InChIKey: HOVUBKYHTFTPHM-LOSJGSFVSA-N
• XLogP: 4.65
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.57
LogP ≤ 5	4.65
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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid (CID 146614452) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ncc3c(n2)CCC3)c2ncccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid?

The InChIKey is HOVUBKYHTFTPHM-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H26F5N5O4/c32-21-12-18(41-9-10-45-15-25(41)31(34,35)36)13-22(33)26(21)29(42)40-24(30(43)44)11-16-6-7-20(27-19(16)4-2-8-37-27)28-38-14-17-3-1-5-23(17)39-28/h2,4,6-8,12-14,24-25H,1,3,5,9-11,15H2,(H,40,42)(H,43,44)/t24-,25+/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 627.57 g/mol, XLogP of 4.65, 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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).