(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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one

C65H59BCl3F12N7O9 — CID 161227862

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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one

(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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one (PubChem CID 161227862) has the molecular formula C65H59BCl3F12N7O9 and a molecular weight of 1427.37 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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one.

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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one
• PubChem CID: 161227862
• Molecular Formula: C65H59BCl3F12N7O9
• Molecular Weight: 1427.37 g/mol
• Exact Mass: 1425.33
• 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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one
• SMILES: C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)CC[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/C25H23F4N3O3.C15H10ClF4NO.C10H14N2O2.C8H7Cl2N.C7H5BF4O3/c1-14(2)18-13-31-22(17-10-16(5-6-20(17)26)35-25(27,28)29)11-23(18)32-21-8-9-30-12-19(21)24(34)7-4-15(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/h5-6,8-13,15,33H,1,4,7H2,2-3H3,(H,30,31,32);3-7H,1H2,2H3;4-7,13H,2-3H2,1H3,(H2,11,12);3-4H,1H2,2H3;1-3,13-14H/t15-;;7-;;/m0.0../s1
• InChIKey: UYJAUZZACTXACO-ZILYMXKTSA-N
• XLogP: 16.61
• TPSA: 245.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.37
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	6
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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one?

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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one (CID 161227862) 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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one.

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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one?

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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one is C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)CC[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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one?

The InChIKey is UYJAUZZACTXACO-ZILYMXKTSA-N. The full InChI is InChI=1S/C25H23F4N3O3.C15H10ClF4NO.C10H14N2O2.C8H7Cl2N.C7H5BF4O3/c1-14(2)18-13-31-22(17-10-16(5-6-20(17)26)35-25(27,28)29)11-23(18)32-21-8-9-30-12-19(21)24(34)7-4-15(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/h5-6,8-13,15,33H,1,4,7H2,2-3H3,(H,30,31,32);3-7H,1H2,2H3;4-7,13H,2-3H2,1H3,(H2,11,12);3-4H,1H2,2H3;1-3,13-14H/t15-;;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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one?

(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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one has a molecular weight of 1427.37 g/mol, XLogP of 16.61, 19 rotatable bonds, 6 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;(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 161227862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).