sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide

C105H104Cl4F17N23NaO14P — CID 158220731

About sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide

sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide (PubChem CID 158220731) has the molecular formula C105H104Cl4F17N23NaO14P and a molecular weight of 2430.88 g/mol. Its IUPAC name is sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide.

Molecular Properties

• Compound Name: sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide
• PubChem CID: 158220731
• Molecular Formula: C105H104Cl4F17N23NaO14P
• Molecular Weight: 2430.88 g/mol
• Exact Mass: 2427.63
• IUPAC Name: sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide
• SMILES: C.C.C1CCOC1.CC(=O)O.O=P(Cl)(Cl)Cl.[C-]#[N+]c1cc(C(F)(F)F)c(-c2ccc(C[C@@H]3N=C(OC)[C@@H](C(C)C)N=C3OC)n3ccnc23)nc1C.[C-]#[N+]c1cc(C(F)(F)F)c(-c2ccc(C[C@H](N)C(=O)OC)n3ccnc23)nc1C.[C-]#[N+]c1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@@H](C)CC)cc3F)C(=O)OC)n3ccnc23)nc1C.[C-]#[N+]c1cc(C(F)(F)F)c(=O)[nH]c1C.[C-]#[N+]c1cc(C(F)(F)F)c(Cl)nc1C.[C-]#[N+]c1ccc(=O)[nH]c1C.[Na+].[OH-]
• InChI: InChI=1S/C30H27F5N6O3.C25H25F3N6O2.C19H16F3N5O2.C8H4ClF3N2.C8H5F3N2O.C7H6N2O.C4H8O.C2H4O2.2CH4.Cl3OP.Na.H2O/c1-6-15(2)38-17-11-21(31)25(22(32)12-17)28(42)40-24(29(43)44-5)13-18-7-8-19(27-37-9-10-41(18)27)26-20(30(33,34)35)14-23(36-4)16(3)39-26;1-13(2)20-24(36-6)32-19(23(33-20)35-5)11-15-7-8-16(22-30-9-10-34(15)22)21-17(25(26,27)28)12-18(29-4)14(3)31-21;1-10-15(24-2)9-13(19(20,21)22)16(26-10)12-5-4-11(8-14(23)18(28)29-3)27-7-6-25-17(12)27;1-4-6(13-2)3-5(7(9)14-4)8(10,11)12;1-4-6(12-2)3-5(7(14)13-4)8(9,10)11;1-5-6(8-2)3-4-7(10)9-5;1-2-4-5-3-1;1-2(3)4;;;1-5(2,3)4;;/h7-12,14-15,24,38H,6,13H2,1-3,5H3,(H,40,42);7-10,12-13,19-20H,11H2,1-3,5-6H3;4-7,9,14H,8,23H2,1,3H3;3H,1H3;3H,1H3,(H,13,14);3-4H,1H3,(H,9,10);1-4H2;1H3,(H,3,4);2*1H4;;;1H2/q;;;;;;;;;;;+1;/p-1/t15-,24-;19-,20+;14-;;;;;;;;;;/m000........../s1
• InChIKey: INMOCNOUTSLXOG-OGDFUJMMSA-M
• XLogP: 23.81
• TPSA: 451.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2430.88
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide?

The IUPAC name of sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide (CID 158220731) is sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide.

What is the SMILES notation for sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide?

The canonical SMILES for sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide is C.C.C1CCOC1.CC(=O)O.O=P(Cl)(Cl)Cl.[C-]#[N+]c1cc(C(F)(F)F)c(-c2ccc(C[C@@H]3N=C(OC)[C@@H](C(C)C)N=C3OC)n3ccnc23)nc1C.[C-]#[N+]c1cc(C(F)(F)F)c(-c2ccc(C[C@H](N)C(=O)OC)n3ccnc23)nc1C.[C-]#[N+]c1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@@H](C)CC)cc3F)C(=O)OC)n3ccnc23)nc1C.[C-]#[N+]c1cc(C(F)(F)F)c(=O)[nH]c1C.[C-]#[N+]c1cc(C(F)(F)F)c(Cl)nc1C.[C-]#[N+]c1ccc(=O)[nH]c1C.[Na+].[OH-].

What is the InChIKey of sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide?

The InChIKey is INMOCNOUTSLXOG-OGDFUJMMSA-M. The full InChI is InChI=1S/C30H27F5N6O3.C25H25F3N6O2.C19H16F3N5O2.C8H4ClF3N2.C8H5F3N2O.C7H6N2O.C4H8O.C2H4O2.2CH4.Cl3OP.Na.H2O/c1-6-15(2)38-17-11-21(31)25(22(32)12-17)28(42)40-24(29(43)44-5)13-18-7-8-19(27-37-9-10-41(18)27)26-20(30(33,34)35)14-23(36-4)16(3)39-26;1-13(2)20-24(36-6)32-19(23(33-20)35-5)11-15-7-8-16(22-30-9-10-34(15)22)21-17(25(26,27)28)12-18(29-4)14(3)31-21;1-10-15(24-2)9-13(19(20,21)22)16(26-10)12-5-4-11(8-14(23)18(28)29-3)27-7-6-25-17(12)27;1-4-6(13-2)3-5(7(9)14-4)8(10,11)12;1-4-6(12-2)3-5(7(14)13-4)8(9,10)11;1-5-6(8-2)3-4-7(10)9-5;1-2-4-5-3-1;1-2(3)4;;;1-5(2,3)4;;/h7-12,14-15,24,38H,6,13H2,1-3,5H3,(H,40,42);7-10,12-13,19-20H,11H2,1-3,5-6H3;4-7,9,14H,8,23H2,1,3H3;3H,1H3;3H,1H3,(H,13,14);3-4H,1H3,(H,9,10);1-4H2;1H3,(H,3,4);2*1H4;;;1H2/q;;;;;;;;;;;+1;/p-1/t15-,24-;19-,20+;14-;;;;;;;;;;/m000........../s1.

What are the key properties of sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide?

sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide has a molecular weight of 2430.88 g/mol, XLogP of 23.81, 17 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;acetic acid;2-chloro-5-isocyano-6-methyl-3-(trifluoromethyl)pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine;5-isocyano-6-methyl-1H-pyridin-2-one;5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one;methane;methyl (2S)-2-amino-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-isocyano-6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;phosphoryl trichloride;hydroxide is sourced from PubChem (CID 158220731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).