methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate

C96H85ClF13N13O13 — CID 158965393

About methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate (PubChem CID 158965393) has the molecular formula C96H85ClF13N13O13 and a molecular weight of 1911.24 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate
• PubChem CID: 158965393
• Molecular Formula: C96H85ClF13N13O13
• Molecular Weight: 1911.24 g/mol
• Exact Mass: 1909.59
• IUPAC Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(C)C)cc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)ccc2OC)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F.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/C34H31ClF2N4O4.C32H29F5N4O5.C30H25F6N5O4/c1-19(2)30-18-45-12-11-41(30)22-15-27(36)31(28(37)16-22)33(42)40-29(34(43)44-3)14-21-7-9-25(32-23(21)5-4-10-39-32)24-8-6-20(17-38)13-26(24)35;1-17-6-9-25(44-2)29(39-17)21-8-7-18(20-5-4-10-38-28(20)21)13-24(31(43)45-3)40-30(42)27-22(33)14-19(15-23(27)34)41-11-12-46-16-26(41)32(35,36)37;1-15-22(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/h4-10,13,15-16,19,29-30H,11-12,14,18H2,1-3H3,(H,40,42);4-10,14-15,24,26H,11-13,16H2,1-3H3,(H,40,42);3-7,11-13,23-24H,8-10,14H2,1-2H3,(H,40,42)/t29-,30+;24-,26-;23-,24+/m000/s1
• InChIKey: JNDFCGQMJULQAL-LBPOGZNVSA-N
• XLogP: 15.95
• TPSA: 313.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1911.24
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate (CID 158965393) is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(C)C)cc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)ccc2OC)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F.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)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate?

The InChIKey is JNDFCGQMJULQAL-LBPOGZNVSA-N. The full InChI is InChI=1S/C34H31ClF2N4O4.C32H29F5N4O5.C30H25F6N5O4/c1-19(2)30-18-45-12-11-41(30)22-15-27(36)31(28(37)16-22)33(42)40-29(34(43)44-3)14-21-7-9-25(32-23(21)5-4-10-39-32)24-8-6-20(17-38)13-26(24)35;1-17-6-9-25(44-2)29(39-17)21-8-7-18(20-5-4-10-38-28(20)21)13-24(31(43)45-3)40-30(42)27-22(33)14-19(15-23(27)34)41-11-12-46-16-26(41)32(35,36)37;1-15-22(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/h4-10,13,15-16,19,29-30H,11-12,14,18H2,1-3H3,(H,40,42);4-10,14-15,24,26H,11-13,16H2,1-3H3,(H,40,42);3-7,11-13,23-24H,8-10,14H2,1-2H3,(H,40,42)/t29-,30+;24-,26-;23-,24+/m000/s1.

What are the key properties of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate?

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate has a molecular weight of 1911.24 g/mol, XLogP of 15.95, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]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;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoate is sourced from PubChem (CID 158965393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).