sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate

C69H72Cl3F17N9NaO10 — CID 164980464

About sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate

sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (PubChem CID 164980464) has the molecular formula C69H72Cl3F17N9NaO10 and a molecular weight of 1639.70 g/mol. Its IUPAC name is sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
• PubChem CID: 164980464
• Molecular Formula: C69H72Cl3F17N9NaO10
• Molecular Weight: 1639.70 g/mol
• Exact Mass: 1637.41
• IUPAC Name: sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
• SMILES: C.C.C.C.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nccc(OC)c3C(F)(F)F)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.CO.COC(=O)[C@@H](N)Cc1ccc(-c2nccc(OC)c2C(F)(F)F)c2ncccc12.COc1ccnc(Cl)c1C(F)(F)F.C[O-].FC(F)(F)c1c(Cl)ccnc1Cl.[Na+]
• InChI: InChI=1S/C30H24F8N4O4.C20H18F3N3O3.C7H5ClF3NO.C6H2Cl2F3N.CH4O.CH3O.4CH4.Na/c1-3-22(29(33,34)35)41-15-12-18(31)23(19(32)13-15)27(43)42-20(28(44)45)11-14-6-7-17(25-16(14)5-4-9-39-25)26-24(30(36,37)38)21(46-2)8-10-40-26;1-28-15-7-9-26-18(16(15)20(21,22)23)13-6-5-11(10-14(24)19(27)29-2)12-4-3-8-25-17(12)13;1-13-4-2-3-12-6(8)5(4)7(9,10)11;7-3-1-2-12-5(8)4(3)6(9,10)11;2*1-2;;;;;/h4-10,12-13,20,22,41H,3,11H2,1-2H3,(H,42,43)(H,44,45);3-9,14H,10,24H2,1-2H3;2-3H,1H3;1-2H;2H,1H3;1H3;4*1H4;/q;;;;;-1;;;;;+1/t20-,22+;14-;;;;;;;;;/m00........./s1
• InChIKey: FKEOUYPZHIWLKH-PVMVNAPSSA-N
• XLogP: 14.45
• TPSA: 279.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.70
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

The IUPAC name of sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (CID 164980464) is sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate.

What is the SMILES notation for sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

The canonical SMILES for sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate is C.C.C.C.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nccc(OC)c3C(F)(F)F)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.CO.COC(=O)[C@@H](N)Cc1ccc(-c2nccc(OC)c2C(F)(F)F)c2ncccc12.COc1ccnc(Cl)c1C(F)(F)F.C[O-].FC(F)(F)c1c(Cl)ccnc1Cl.[Na+].

What is the InChIKey of sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

The InChIKey is FKEOUYPZHIWLKH-PVMVNAPSSA-N. The full InChI is InChI=1S/C30H24F8N4O4.C20H18F3N3O3.C7H5ClF3NO.C6H2Cl2F3N.CH4O.CH3O.4CH4.Na/c1-3-22(29(33,34)35)41-15-12-18(31)23(19(32)13-15)27(43)42-20(28(44)45)11-14-6-7-17(25-16(14)5-4-9-39-25)26-24(30(36,37)38)21(46-2)8-10-40-26;1-28-15-7-9-26-18(16(15)20(21,22)23)13-6-5-11(10-14(24)19(27)29-2)12-4-3-8-25-17(12)13;1-13-4-2-3-12-6(8)5(4)7(9,10)11;7-3-1-2-12-5(8)4(3)6(9,10)11;2*1-2;;;;;/h4-10,12-13,20,22,41H,3,11H2,1-2H3,(H,42,43)(H,44,45);3-9,14H,10,24H2,1-2H3;2-3H,1H3;1-2H;2H,1H3;1H3;4*1H4;/q;;;;;-1;;;;;+1/t20-,22+;14-;;;;;;;;;/m00........./s1.

What are the key properties of sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate has a molecular weight of 1639.70 g/mol, XLogP of 14.45, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloro-4-methoxy-3-(trifluoromethyl)pyridine;2,4-dichloro-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid;methane;methanol;methanolate;methyl (2S)-2-amino-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 164980464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).