(2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

C90H86Cl10F4N12O9 — CID 157479490

IUPAC(2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.CC(C)(O)C1CN=C(c2cc(Cl)ccc2F)C=C1Cl.CC(C)(O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.C[C@H](O)CN
InChIInChI=1S/C23H22ClFN4O2.C21H17ClFN3O2.C14H14Cl2FNO.C14H10Cl2FN.C8H9Cl2NO.C7H5Cl2NO2.C3H9NO/c1-13(2)17-12-27-21(16-8-15(24)4-5-19(16)25)9-22(17)29-20-6-7-26-11-18(20)23(31)28-10-14(3)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;1-14(2,19)10-7-18-13(6-11(10)16)9-5-8(15)3-4-12(9)17;1-8(2)11-7-18-14(6-12(11)16)10-5-9(15)3-4-13(10)17;1-8(2,12)5-4-11-7(10)3-6(5)9;1-12-7(11)4-3-10-6(9)2-5(4)8;1-3(5)2-4/h4-9,11-12,14,30H,1,10H2,2-3H3,(H,28,31)(H,26,27,29);4-11H,1H2,2-3H3,(H,24,25,26);3-6,10,19H,7H2,1-2H3;3-7H,1H2,2H3;3-4,12H,1-2H3;2-3H,1H3;3,5H,2,4H2,1H3/t14-;;;;;;3-/m0.....0/s1
InChIKeyBVZNYHGVAMNPDF-XHQSMWSJSA-N
MW1910.27 g/mol
LogP23.46
Rot. Bonds19

About (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

(2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 157479490) has the molecular formula C90H86Cl10F4N12O9 and a molecular weight of 1910.27 g/mol. Its IUPAC name is (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
PubChem CID157479490
Molecular FormulaC90H86Cl10F4N12O9
Molecular Weight1910.27 g/mol
Exact Mass1904.35
IUPAC Name(2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.CC(C)(O)C1CN=C(c2cc(Cl)ccc2F)C=C1Cl.CC(C)(O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.C[C@H](O)CN
InChIInChI=1S/C23H22ClFN4O2.C21H17ClFN3O2.C14H14Cl2FNO.C14H10Cl2FN.C8H9Cl2NO.C7H5Cl2NO2.C3H9NO/c1-13(2)17-12-27-21(16-8-15(24)4-5-19(16)25)9-22(17)29-20-6-7-26-11-18(20)23(31)28-10-14(3)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;1-14(2,19)10-7-18-13(6-11(10)16)9-5-8(15)3-4-12(9)17;1-8(2)11-7-18-14(6-12(11)16)10-5-9(15)3-4-13(10)17;1-8(2,12)5-4-11-7(10)3-6(5)9;1-12-7(11)4-3-10-6(9)2-5(4)8;1-3(5)2-4/h4-9,11-12,14,30H,1,10H2,2-3H3,(H,28,31)(H,26,27,29);4-11H,1H2,2-3H3,(H,24,25,26);3-6,10,19H,7H2,1-2H3;3-7H,1H2,2H3;3-4,12H,1-2H3;2-3H,1H3;3,5H,2,4H2,1H3/t14-;;;;;;3-/m0.....0/s1
InChIKeyBVZNYHGVAMNPDF-XHQSMWSJSA-N
XLogP23.46
TPSA315.29 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.27
LogP ≤ 523.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The IUPAC name of (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (CID 157479490) is (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The canonical SMILES for (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.CC(C)(O)C1CN=C(c2cc(Cl)ccc2F)C=C1Cl.CC(C)(O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.C[C@H](O)CN.
What is the InChIKey of (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The InChIKey is BVZNYHGVAMNPDF-XHQSMWSJSA-N. The full InChI is InChI=1S/C23H22ClFN4O2.C21H17ClFN3O2.C14H14Cl2FNO.C14H10Cl2FN.C8H9Cl2NO.C7H5Cl2NO2.C3H9NO/c1-13(2)17-12-27-21(16-8-15(24)4-5-19(16)25)9-22(17)29-20-6-7-26-11-18(20)23(31)28-10-14(3)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;1-14(2,19)10-7-18-13(6-11(10)16)9-5-8(15)3-4-12(9)17;1-8(2)11-7-18-14(6-12(11)16)10-5-9(15)3-4-13(10)17;1-8(2,12)5-4-11-7(10)3-6(5)9;1-12-7(11)4-3-10-6(9)2-5(4)8;1-3(5)2-4/h4-9,11-12,14,30H,1,10H2,2-3H3,(H,28,31)(H,26,27,29);4-11H,1H2,2-3H3,(H,24,25,26);3-6,10,19H,7H2,1-2H3;3-7H,1H2,2H3;3-4,12H,1-2H3;2-3H,1H3;3,5H,2,4H2,1H3/t14-;;;;;;3-/m0.....0/s1.
What are the key properties of (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
(2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 1910.27 g/mol, XLogP of 23.46, 19 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 157479490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).