2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate

C65H57F13N8O10 — CID 146627456

About 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate

2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate (PubChem CID 146627456) has the molecular formula C65H57F13N8O10 and a molecular weight of 1357.19 g/mol. Its IUPAC name is 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
• PubChem CID: 146627456
• Molecular Formula: C65H57F13N8O10
• Molecular Weight: 1357.19 g/mol
• Exact Mass: 1356.40
• IUPAC Name: 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
• SMILES: Cc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(O)O)c3ccccc23)c(=O)n(C)c1CCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C65H57F13N8O10/c1-31-22-42(63(70,71)72)52(59(89)83(31)3)41-14-12-34(38-10-7-16-79-55(38)41)24-48(82-58(88)54-45(68)27-36(28-46(54)69)86-18-21-95-30-51(86)65(76,77)78)62(93)96-19-15-49-32(2)80-56(60(90)84(49)4)40-13-11-33(37-8-5-6-9-39(37)40)23-47(61(91)92)81-57(87)53-43(66)25-35(26-44(53)67)85-17-20-94-29-50(85)64(73,74)75/h5-14,16,22,25-28,47-48,50-51,61,91-92H,15,17-21,23-24,29-30H2,1-4H3,(H,81,87)(H,82,88)/t47-,48-,50+,51+/m0/s1
• InChIKey: CJZJQMMWRVNYHE-VRLKXSJESA-N
• XLogP: 9.02
• TPSA: 219.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.19
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The IUPAC name of 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate (CID 146627456) is 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate.

What is the SMILES notation for 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The canonical SMILES for 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate is Cc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(O)O)c3ccccc23)c(=O)n(C)c1CCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The InChIKey is CJZJQMMWRVNYHE-VRLKXSJESA-N. The full InChI is InChI=1S/C65H57F13N8O10/c1-31-22-42(63(70,71)72)52(59(89)83(31)3)41-14-12-34(38-10-7-16-79-55(38)41)24-48(82-58(88)54-45(68)27-36(28-46(54)69)86-18-21-95-30-51(86)65(76,77)78)62(93)96-19-15-49-32(2)80-56(60(90)84(49)4)40-13-11-33(37-8-5-6-9-39(37)40)23-47(61(91)92)81-57(87)53-43(66)25-35(26-44(53)67)85-17-20-94-29-50(85)64(73,74)75/h5-14,16,22,25-28,47-48,50-51,61,91-92H,15,17-21,23-24,29-30H2,1-4H3,(H,81,87)(H,82,88)/t47-,48-,50+,51+/m0/s1.

What are the key properties of 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate has a molecular weight of 1357.19 g/mol, XLogP of 9.02, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3,3-dihydroxypropyl]naphthalen-1-yl]-1,3-dimethyl-6-oxopyrazin-2-yl]ethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 146627456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).