(2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate

C63H64Cl6F3N13O9 — CID 157134278

About (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate

(2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate (PubChem CID 157134278) has the molecular formula C63H64Cl6F3N13O9 and a molecular weight of 1417.00 g/mol. Its IUPAC name is (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate
• PubChem CID: 157134278
• Molecular Formula: C63H64Cl6F3N13O9
• Molecular Weight: 1417.00 g/mol
• Exact Mass: 1413.30
• IUPAC Name: (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate
• SMILES: CC(Oc1cc(-c2cnn(C[C@H](O)CO)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cnn(C[C@H]3COC(C)(C)O3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.COC(=O)C1CC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CN1
• InChI: InChI=1S/C22H22Cl2FN5O3.C22H23Cl2FN4O3.C19H19Cl2FN4O3/c1-11(19-15(23)3-4-16(25)20(19)24)33-18-5-12(7-28-21(18)26)13-8-29-30(10-13)14-6-17(27-9-14)22(31)32-2;1-12(19-16(23)4-5-17(25)20(19)24)31-18-6-13(7-27-21(18)26)14-8-28-29(9-14)10-15-11-30-22(2,3)32-15;1-10(17-14(20)2-3-15(22)18(17)21)29-16-4-11(5-24-19(16)23)12-6-25-26(7-12)8-13(28)9-27/h3-5,7-8,10-11,14,17,27H,6,9H2,1-2H3,(H2,26,28);4-9,12,15H,10-11H2,1-3H3,(H2,26,27);2-7,10,13,27-28H,8-9H2,1H3,(H2,23,24)/t;12?,15-;10?,13-/m.00/s1
• InChIKey: AJLATLWPEAPEIZ-YRZFNYTJSA-N
• XLogP: 12.92
• TPSA: 295.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.00
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate?

The IUPAC name of (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate (CID 157134278) is (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate?

The canonical SMILES for (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate is CC(Oc1cc(-c2cnn(C[C@H](O)CO)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cnn(C[C@H]3COC(C)(C)O3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.COC(=O)C1CC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CN1.

What is the InChIKey of (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate?

The InChIKey is AJLATLWPEAPEIZ-YRZFNYTJSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O3.C22H23Cl2FN4O3.C19H19Cl2FN4O3/c1-11(19-15(23)3-4-16(25)20(19)24)33-18-5-12(7-28-21(18)26)13-8-29-30(10-13)14-6-17(27-9-14)22(31)32-2;1-12(19-16(23)4-5-17(25)20(19)24)31-18-6-13(7-27-21(18)26)14-8-28-29(9-14)10-15-11-30-22(2,3)32-15;1-10(17-14(20)2-3-15(22)18(17)21)29-16-4-11(5-24-19(16)23)12-6-25-26(7-12)8-13(28)9-27/h3-5,7-8,10-11,14,17,27H,6,9H2,1-2H3,(H2,26,28);4-9,12,15H,10-11H2,1-3H3,(H2,26,27);2-7,10,13,27-28H,8-9H2,1H3,(H2,23,24)/t;12?,15-;10?,13-/m.00/s1.

What are the key properties of (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate?

(2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 1417.00 g/mol, XLogP of 12.92, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]propane-1,2-diol;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]pyridin-2-amine;methyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157134278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).