(2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane

C50H57AlCl2F2N8O5 — CID 159406352

About (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane

(2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane (PubChem CID 159406352) has the molecular formula C50H57AlCl2F2N8O5 and a molecular weight of 985.94 g/mol. Its IUPAC name is (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane.

Molecular Properties

• Compound Name: (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane
• PubChem CID: 159406352
• Molecular Formula: C50H57AlCl2F2N8O5
• Molecular Weight: 985.94 g/mol
• Exact Mass: 984.36
• IUPAC Name: (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane
• SMILES: C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@H](C)CO.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.C[Al](C)C.C[C@@H](N)CO
• InChI: InChI=1S/C23H22ClFN4O2.C21H17ClFN3O2.C3H9NO.3CH3.Al/c1-13(2)17-11-27-21(16-8-15(24)4-5-19(16)25)9-22(17)29-20-6-7-26-10-18(20)23(31)28-14(3)12-30;1-12(2)15-11-25-19(14-8-13(22)4-5-17(14)23)9-20(15)26-18-6-7-24-10-16(18)21(27)28-3;1-3(4)2-5;;;;/h4-11,14,30H,1,12H2,2-3H3,(H,28,31)(H,26,27,29);4-11H,1H2,2-3H3,(H,24,25,26);3,5H,2,4H2,1H3;3*1H3;/t14-;;3-;;;;/m1.1..../s1
• InChIKey: RWJKQEZRXCKOFX-PMODNQMASA-N
• XLogP: 11.02
• TPSA: 197.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.94
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane?

The IUPAC name of (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane (CID 159406352) is (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane.

What is the SMILES notation for (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane?

The canonical SMILES for (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@H](C)CO.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.C[Al](C)C.C[C@@H](N)CO.

What is the InChIKey of (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane?

The InChIKey is RWJKQEZRXCKOFX-PMODNQMASA-N. The full InChI is InChI=1S/C23H22ClFN4O2.C21H17ClFN3O2.C3H9NO.3CH3.Al/c1-13(2)17-11-27-21(16-8-15(24)4-5-19(16)25)9-22(17)29-20-6-7-26-10-18(20)23(31)28-14(3)12-30;1-12(2)15-11-25-19(14-8-13(22)4-5-17(14)23)9-20(15)26-18-6-7-24-10-16(18)21(27)28-3;1-3(4)2-5;;;;/h4-11,14,30H,1,12H2,2-3H3,(H,28,31)(H,26,27,29);4-11H,1H2,2-3H3,(H,24,25,26);3,5H,2,4H2,1H3;3*1H3;/t14-;;3-;;;;/m1.1..../s1.

What are the key properties of (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane?

(2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane has a molecular weight of 985.94 g/mol, XLogP of 11.02, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane is sourced from PubChem (CID 159406352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).