(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate

C74H90BCl3F3N11O9 — CID 158598371

About (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate

(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate (PubChem CID 158598371) has the molecular formula C74H90BCl3F3N11O9 and a molecular weight of 1451.77 g/mol. Its IUPAC name is (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate
• PubChem CID: 158598371
• Molecular Formula: C74H90BCl3F3N11O9
• Molecular Weight: 1451.77 g/mol
• Exact Mass: 1449.60
• IUPAC Name: (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate
• SMILES: C.C.C.C=C(C)c1cnc(-c2ccccc2F)cc1Cl.C=C(C)c1cnc(-c2ccccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(Cl)cc1Cl.COC(=O)c1cnccc1N.C[C@H](O)CCC(=O)c1cnccc1N.C[C@H](O)CN.OB(O)c1ccccc1F
• InChI: InChI=1S/C23H23FN4O2.C14H11ClFN.C10H14N2O2.C8H7Cl2N.C7H8N2O2.C6H6BFO2.C3H9NO.3CH4/c1-14(2)17-13-26-21(16-6-4-5-7-19(16)24)10-22(17)28-20-8-9-25-12-18(20)23(30)27-11-15(3)29;1-9(2)11-8-17-14(7-12(11)15)10-5-3-4-6-13(10)16;1-7(13)2-3-10(14)8-6-12-5-4-9(8)11;1-5(2)6-4-11-8(10)3-7(6)9;1-11-7(10)5-4-9-3-2-6(5)8;8-6-4-2-1-3-5(6)7(9)10;1-3(5)2-4;;;/h4-10,12-13,15,29H,1,11H2,2-3H3,(H,27,30)(H,25,26,28);3-8H,1H2,2H3;4-7,13H,2-3H2,1H3,(H2,11,12);3-4H,1H2,2H3;2-4H,1H3,(H2,8,9);1-4,9-10H;3,5H,2,4H2,1H3;3*1H4/t15-;;7-;;;;3-;;;/m0.0...0.../s1
• InChIKey: HVHSXVOCBSVRSZ-BIYRVLOSSA-N
• XLogP: 14.36
• TPSA: 341.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1451.77
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate?

The IUPAC name of (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate (CID 158598371) is (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate.

What is the SMILES notation for (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate?

The canonical SMILES for (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate is C.C.C.C=C(C)c1cnc(-c2ccccc2F)cc1Cl.C=C(C)c1cnc(-c2ccccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(Cl)cc1Cl.COC(=O)c1cnccc1N.C[C@H](O)CCC(=O)c1cnccc1N.C[C@H](O)CN.OB(O)c1ccccc1F.

What is the InChIKey of (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate?

The InChIKey is HVHSXVOCBSVRSZ-BIYRVLOSSA-N. The full InChI is InChI=1S/C23H23FN4O2.C14H11ClFN.C10H14N2O2.C8H7Cl2N.C7H8N2O2.C6H6BFO2.C3H9NO.3CH4/c1-14(2)17-13-26-21(16-6-4-5-7-19(16)24)10-22(17)28-20-8-9-25-12-18(20)23(30)27-11-15(3)29;1-9(2)11-8-17-14(7-12(11)15)10-5-3-4-6-13(10)16;1-7(13)2-3-10(14)8-6-12-5-4-9(8)11;1-5(2)6-4-11-8(10)3-7(6)9;1-11-7(10)5-4-9-3-2-6(5)8;8-6-4-2-1-3-5(6)7(9)10;1-3(5)2-4;;;/h4-10,12-13,15,29H,1,11H2,2-3H3,(H,27,30)(H,25,26,28);3-8H,1H2,2H3;4-7,13H,2-3H2,1H3,(H2,11,12);3-4H,1H2,2H3;2-4H,1H3,(H2,8,9);1-4,9-10H;3,5H,2,4H2,1H3;3*1H4/t15-;;7-;;;;3-;;;/m0.0...0.../s1.

What are the key properties of (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate?

(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate has a molecular weight of 1451.77 g/mol, XLogP of 14.36, 17 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(2-fluorophenyl)boronic acid;4-[[2-(2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methane;methyl 4-aminopyridine-3-carboxylate is sourced from PubChem (CID 158598371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).