tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid

C109H138BCl4F2N15O22 — CID 167674996

IUPACtert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2[nH]nc3c(Cl)nccc23)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)c2ccnc(Cl)c2F)C1.CC(C)(C)OC(=O)N1CCOC(c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(Cl)nccc23)C1.CON(C)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.COc1ccc(CN)c(OC)c1.Fc1cccnc1Cl.OB(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H27ClN4O4.C16H20ClFN2O3.C16H21ClN4O2.C13H24N2O4.C12H11BO3.C11H19NO4.C9H13NO2.C5H3ClFN/c1-27(2,3)36-26(33)31-15-16-34-22(17-31)23-21-13-14-29-25(28)24(21)32(30-23)18-9-11-20(12-10-18)35-19-7-5-4-6-8-19;1-16(2,3)23-15(22)20-8-4-5-10(9-20)13(21)11-6-7-19-14(17)12(11)18;1-16(2,3)23-15(22)21-8-4-5-10(9-21)12-11-6-7-18-14(17)13(11)20-19-12;1-13(2,3)19-12(17)15-8-6-7-10(9-15)11(16)14(4)18-5;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;1-11-8-4-3-7(6-10)9(5-8)12-2;6-5-4(7)2-1-3-8-5/h4-14,22H,15-17H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3,(H,19,20);10H,6-9H2,1-5H3;1-9,14-15H;8H,4-7H2,1-3H3,(H,13,14);3-5H,6,10H2,1-2H3;1-3H/t;10-;;10-;;8-;;/m.1.1.1../s1
InChIKeyURHFBUJAUGRHSU-CSFXRCJLSA-N
MW2201.01 g/mol
LogP21.17
Rot. Bonds16

About tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid

tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid (PubChem CID 167674996) has the molecular formula C109H138BCl4F2N15O22 and a molecular weight of 2201.01 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid
PubChem CID167674996
Molecular FormulaC109H138BCl4F2N15O22
Molecular Weight2201.01 g/mol
Exact Mass2197.90
IUPAC Nametert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2[nH]nc3c(Cl)nccc23)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)c2ccnc(Cl)c2F)C1.CC(C)(C)OC(=O)N1CCOC(c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(Cl)nccc23)C1.CON(C)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.COc1ccc(CN)c(OC)c1.Fc1cccnc1Cl.OB(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H27ClN4O4.C16H20ClFN2O3.C16H21ClN4O2.C13H24N2O4.C12H11BO3.C11H19NO4.C9H13NO2.C5H3ClFN/c1-27(2,3)36-26(33)31-15-16-34-22(17-31)23-21-13-14-29-25(28)24(21)32(30-23)18-9-11-20(12-10-18)35-19-7-5-4-6-8-19;1-16(2,3)23-15(22)20-8-4-5-10(9-20)13(21)11-6-7-19-14(17)12(11)18;1-16(2,3)23-15(22)21-8-4-5-10(9-21)12-11-6-7-18-14(17)13(11)20-19-12;1-13(2,3)19-12(17)15-8-6-7-10(9-15)11(16)14(4)18-5;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;1-11-8-4-3-7(6-10)9(5-8)12-2;6-5-4(7)2-1-3-8-5/h4-14,22H,15-17H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3,(H,19,20);10H,6-9H2,1-5H3;1-9,14-15H;8H,4-7H2,1-3H3,(H,13,14);3-5H,6,10H2,1-2H3;1-3H/t;10-;;10-;;8-;;/m.1.1.1../s1
InChIKeyURHFBUJAUGRHSU-CSFXRCJLSA-N
XLogP21.17
TPSA442.30 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002201.01
LogP ≤ 521.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid?
The IUPAC name of tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid (CID 167674996) is tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid.
What is the SMILES notation for tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid?
The canonical SMILES for tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid is CC(C)(C)OC(=O)N1CCCC(c2[nH]nc3c(Cl)nccc23)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)c2ccnc(Cl)c2F)C1.CC(C)(C)OC(=O)N1CCOC(c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(Cl)nccc23)C1.CON(C)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.COc1ccc(CN)c(OC)c1.Fc1cccnc1Cl.OB(O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid?
The InChIKey is URHFBUJAUGRHSU-CSFXRCJLSA-N. The full InChI is InChI=1S/C27H27ClN4O4.C16H20ClFN2O3.C16H21ClN4O2.C13H24N2O4.C12H11BO3.C11H19NO4.C9H13NO2.C5H3ClFN/c1-27(2,3)36-26(33)31-15-16-34-22(17-31)23-21-13-14-29-25(28)24(21)32(30-23)18-9-11-20(12-10-18)35-19-7-5-4-6-8-19;1-16(2,3)23-15(22)20-8-4-5-10(9-20)13(21)11-6-7-19-14(17)12(11)18;1-16(2,3)23-15(22)21-8-4-5-10(9-21)12-11-6-7-18-14(17)13(11)20-19-12;1-13(2,3)19-12(17)15-8-6-7-10(9-15)11(16)14(4)18-5;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;1-11-8-4-3-7(6-10)9(5-8)12-2;6-5-4(7)2-1-3-8-5/h4-14,22H,15-17H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3,(H,19,20);10H,6-9H2,1-5H3;1-9,14-15H;8H,4-7H2,1-3H3,(H,13,14);3-5H,6,10H2,1-2H3;1-3H/t;10-;;10-;;8-;;/m.1.1.1../s1.
What are the key properties of tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid?
tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid has a molecular weight of 2201.01 g/mol, XLogP of 21.17, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate;tert-butyl 2-[7-chloro-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate;tert-butyl 3-(7-chloro-2H-pyrazolo[3,4-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;2-chloro-3-fluoropyridine;(2,4-dimethoxyphenyl)methanamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(4-phenoxyphenyl)boronic acid is sourced from PubChem (CID 167674996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).