(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

C64H58BCl3F12N8O9 — CID 158208243

About (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 158208243) has the molecular formula C64H58BCl3F12N8O9 and a molecular weight of 1428.36 g/mol. Its IUPAC name is (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
• PubChem CID: 158208243
• Molecular Formula: C64H58BCl3F12N8O9
• Molecular Weight: 1428.36 g/mol
• Exact Mass: 1426.33
• IUPAC Name: (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
• SMILES: C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(Cl)cc1Cl.C[C@H](O)CCC(=O)c1cnccc1N.OB(O)c1cc(OC(F)(F)F)ccc1F
• InChI: InChI=1S/C24H22F4N4O3.C15H10ClF4NO.C10H14N2O2.C8H7Cl2N.C7H5BF4O3/c1-13(2)17-12-30-21(16-8-15(4-5-19(16)25)35-24(26,27)28)9-22(17)32-20-6-7-29-11-18(20)23(34)31-10-14(3)33;1-8(2)11-7-21-14(6-12(11)16)10-5-9(3-4-13(10)17)22-15(18,19)20;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;9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14/h4-9,11-12,14,33H,1,10H2,2-3H3,(H,31,34)(H,29,30,32);3-7H,1H2,2H3;4-7,13H,2-3H2,1H3,(H2,11,12);3-4H,1H2,2H3;1-3,13-14H/t14-;;7-;;/m0.0../s1
• InChIKey: GBTHCOQVKDOYSK-MZSAZDDCSA-N
• XLogP: 15.37
• TPSA: 257.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1428.36
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?

The IUPAC name of (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (CID 158208243) is (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.

What is the SMILES notation for (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?

The canonical SMILES for (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(Cl)cc1Cl.C[C@H](O)CCC(=O)c1cnccc1N.OB(O)c1cc(OC(F)(F)F)ccc1F.

What is the InChIKey of (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?

The InChIKey is GBTHCOQVKDOYSK-MZSAZDDCSA-N. The full InChI is InChI=1S/C24H22F4N4O3.C15H10ClF4NO.C10H14N2O2.C8H7Cl2N.C7H5BF4O3/c1-13(2)17-12-30-21(16-8-15(4-5-19(16)25)35-24(26,27)28)9-22(17)32-20-6-7-29-11-18(20)23(34)31-10-14(3)33;1-8(2)11-7-21-14(6-12(11)16)10-5-9(3-4-13(10)17)22-15(18,19)20;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;9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14/h4-9,11-12,14,33H,1,10H2,2-3H3,(H,31,34)(H,29,30,32);3-7H,1H2,2H3;4-7,13H,2-3H2,1H3,(H2,11,12);3-4H,1H2,2H3;1-3,13-14H/t14-;;7-;;/m0.0../s1.

What are the key properties of (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?

(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 1428.36 g/mol, XLogP of 15.37, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 158208243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).