(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine

C49H54BrF9N8O9 — CID 159296730

About (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine

(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine (PubChem CID 159296730) has the molecular formula C49H54BrF9N8O9 and a molecular weight of 1149.90 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine
• PubChem CID: 159296730
• Molecular Formula: C49H54BrF9N8O9
• Molecular Weight: 1149.90 g/mol
• Exact Mass: 1148.31
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine
• SMILES: C.CC(C)N.COC(=O)c1c(F)cc(Br)cc1F.C[C@@H](Nc1cc(F)c(C(=O)O)c(F)c1)C(F)(F)F.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c(=O)n1C
• InChI: InChI=1S/C27H28F2N6O5.C10H8F5NO2.C8H5BrF2O2.C3H9N.CH4/c1-13(2)31-15-10-18(28)22(19(29)11-15)24(36)32-20(26(38)39)12-16-6-7-17(23-30-8-9-35(16)23)21-14(3)33(4)27(40)34(5)25(21)37;1-4(10(13,14)15)16-5-2-6(11)8(9(17)18)7(12)3-5;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-3(2)4;/h6-11,13,20,31H,12H2,1-5H3,(H,32,36)(H,38,39);2-4,16H,1H3,(H,17,18);2-3H,1H3;3H,4H2,1-2H3;1H4/t20-;4-;;;/m01.../s1
• InChIKey: LAUXKMPHYWWETI-USZCNVOYSA-N
• XLogP: 8.76
• TPSA: 241.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.90
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine (CID 159296730) is (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine.

What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine is C.CC(C)N.COC(=O)c1c(F)cc(Br)cc1F.C[C@@H](Nc1cc(F)c(C(=O)O)c(F)c1)C(F)(F)F.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c(=O)n1C.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine?

The InChIKey is LAUXKMPHYWWETI-USZCNVOYSA-N. The full InChI is InChI=1S/C27H28F2N6O5.C10H8F5NO2.C8H5BrF2O2.C3H9N.CH4/c1-13(2)31-15-10-18(28)22(19(29)11-15)24(36)32-20(26(38)39)12-16-6-7-17(23-30-8-9-35(16)23)21-14(3)33(4)27(40)34(5)25(21)37;1-4(10(13,14)15)16-5-2-6(11)8(9(17)18)7(12)3-5;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-3(2)4;/h6-11,13,20,31H,12H2,1-5H3,(H,32,36)(H,38,39);2-4,16H,1H3,(H,17,18);2-3H,1H3;3H,4H2,1-2H3;1H4/t20-;4-;;;/m01.../s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine?

(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine has a molecular weight of 1149.90 g/mol, XLogP of 8.76, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;propan-2-amine is sourced from PubChem (CID 159296730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).