methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate

C99H97F18N13O14 — CID 158479873

About methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate

methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate (PubChem CID 158479873) has the molecular formula C99H97F18N13O14 and a molecular weight of 2034.91 g/mol. Its IUPAC name is methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate
• PubChem CID: 158479873
• Molecular Formula: C99H97F18N13O14
• Molecular Weight: 2034.91 g/mol
• Exact Mass: 2033.70
• IUPAC Name: methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate
• SMILES: C.C.C.COC(=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)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCO[C@@H](C)C2)cc1F.COC(=O)[C@H](Cc1ccc(-c2nccc(C(F)(F)F)n2)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/2C33H31F5N4O5.C30H23F8N5O4.3CH4/c1-17-12-23(33(36,37)38)27(31(44)41(17)3)22-8-7-19(21-6-5-9-39-29(21)22)13-26(32(45)46-4)40-30(43)28-24(34)14-20(15-25(28)35)42-10-11-47-16-18(42)2;1-17-12-23(33(36,37)38)27(31(44)41(17)3)22-8-7-19(21-6-5-9-39-29(21)22)13-26(32(45)46-4)40-30(43)28-24(34)14-20(15-25(28)35)42-10-11-47-18(2)16-42;1-46-28(45)21(41-27(44)24-19(31)12-16(13-20(24)32)43-9-10-47-14-23(43)30(36,37)38)11-15-4-5-18(25-17(15)3-2-7-39-25)26-40-8-6-22(42-26)29(33,34)35;;;/h2*5-9,12,14-15,18,26H,10-11,13,16H2,1-4H3,(H,40,43);2-8,12-13,21,23H,9-11,14H2,1H3,(H,41,44);3*1H4/t2*18-,26-;21-,23+;;;/m000.../s1
• InChIKey: HHJVGUMGFFNAEX-UHRWQCOSSA-N
• XLogP: 17.07
• TPSA: 312.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.91
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate?

The IUPAC name of methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate (CID 158479873) is methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate.

What is the SMILES notation for methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate?

The canonical SMILES for methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate is C.C.C.COC(=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)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCO[C@@H](C)C2)cc1F.COC(=O)[C@H](Cc1ccc(-c2nccc(C(F)(F)F)n2)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate?

The InChIKey is HHJVGUMGFFNAEX-UHRWQCOSSA-N. The full InChI is InChI=1S/2C33H31F5N4O5.C30H23F8N5O4.3CH4/c1-17-12-23(33(36,37)38)27(31(44)41(17)3)22-8-7-19(21-6-5-9-39-29(21)22)13-26(32(45)46-4)40-30(43)28-24(34)14-20(15-25(28)35)42-10-11-47-16-18(42)2;1-17-12-23(33(36,37)38)27(31(44)41(17)3)22-8-7-19(21-6-5-9-39-29(21)22)13-26(32(45)46-4)40-30(43)28-24(34)14-20(15-25(28)35)42-10-11-47-18(2)16-42;1-46-28(45)21(41-27(44)24-19(31)12-16(13-20(24)32)43-9-10-47-14-23(43)30(36,37)38)11-15-4-5-18(25-17(15)3-2-7-39-25)26-40-8-6-22(42-26)29(33,34)35;;;/h2*5-9,12,14-15,18,26H,10-11,13,16H2,1-4H3,(H,40,43);2-8,12-13,21,23H,9-11,14H2,1H3,(H,41,44);3*1H4/t2*18-,26-;21-,23+;;;/m000.../s1.

What are the key properties of methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate?

methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate has a molecular weight of 2034.91 g/mol, XLogP of 17.07, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-(trifluoromethyl)pyrimidin-2-yl]quinolin-5-yl]propanoate is sourced from PubChem (CID 158479873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).