2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate

C88H98BF7N12O14S — CID 159338535

IUPAC2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCC(CF)Oc1ccc2ccc(-c3ccc(N)nc3)nc2c1.CCC(CF)Oc1ccc2ccc(-c3ccc(NC(=O)OC(C)(C)C)nc3)nc2c1.CCC(CF)Oc1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc2c1.Nc1ccc(-c2ccc3ccc(OC(CO)CF)cc3n2)cn1
InChIInChI=1S/C23H26FN3O3.C18H18FN3O.C17H16FN3O2.C16H25BN2O4.C14H13F4NO4S/c1-5-17(13-24)29-18-9-6-15-7-10-19(26-20(15)12-18)16-8-11-21(25-14-16)27-22(28)30-23(2,3)4;1-2-14(10-19)23-15-6-3-12-4-7-16(22-17(12)9-15)13-5-8-18(20)21-11-13;18-8-14(10-22)23-13-4-1-11-2-5-15(21-16(11)7-13)12-3-6-17(19)20-9-12;1-14(2,3)21-13(20)19-12-9-8-11(10-18-12)17-22-15(4,5)16(6,7)23-17;1-2-10(8-15)22-11-5-3-9-4-6-13(19-12(9)7-11)23-24(20,21)14(16,17)18/h6-12,14,17H,5,13H2,1-4H3,(H,25,27,28);3-9,11,14H,2,10H2,1H3,(H2,20,21);1-7,9,14,22H,8,10H2,(H2,19,20);8-10H,1-7H3,(H,18,19,20);3-7,10H,2,8H2,1H3
InChIKeyLFVRSZGYZVPKLW-UHFFFAOYSA-N
MW1723.69 g/mol
LogP18.68
Rot. Bonds24

About 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate

2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate (PubChem CID 159338535) has the molecular formula C88H98BF7N12O14S and a molecular weight of 1723.69 g/mol. Its IUPAC name is 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate
PubChem CID159338535
Molecular FormulaC88H98BF7N12O14S
Molecular Weight1723.69 g/mol
Exact Mass1722.70
IUPAC Name2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCC(CF)Oc1ccc2ccc(-c3ccc(N)nc3)nc2c1.CCC(CF)Oc1ccc2ccc(-c3ccc(NC(=O)OC(C)(C)C)nc3)nc2c1.CCC(CF)Oc1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc2c1.Nc1ccc(-c2ccc3ccc(OC(CO)CF)cc3n2)cn1
InChIInChI=1S/C23H26FN3O3.C18H18FN3O.C17H16FN3O2.C16H25BN2O4.C14H13F4NO4S/c1-5-17(13-24)29-18-9-6-15-7-10-19(26-20(15)12-18)16-8-11-21(25-14-16)27-22(28)30-23(2,3)4;1-2-14(10-19)23-15-6-3-12-4-7-16(22-17(12)9-15)13-5-8-18(20)21-11-13;18-8-14(10-22)23-13-4-1-11-2-5-15(21-16(11)7-13)12-3-6-17(19)20-9-12;1-14(2,3)21-13(20)19-12-9-8-11(10-18-12)17-22-15(4,5)16(6,7)23-17;1-2-10(8-15)22-11-5-3-9-4-6-13(19-12(9)7-11)23-24(20,21)14(16,17)18/h6-12,14,17H,5,13H2,1-4H3,(H,25,27,28);3-9,11,14H,2,10H2,1H3,(H2,20,21);1-7,9,14,22H,8,10H2,(H2,19,20);8-10H,1-7H3,(H,18,19,20);3-7,10H,2,8H2,1H3
InChIKeyLFVRSZGYZVPKLW-UHFFFAOYSA-N
XLogP18.68
TPSA350.80 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001723.69
LogP ≤ 518.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate (CID 159338535) is 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCC(CF)Oc1ccc2ccc(-c3ccc(N)nc3)nc2c1.CCC(CF)Oc1ccc2ccc(-c3ccc(NC(=O)OC(C)(C)C)nc3)nc2c1.CCC(CF)Oc1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc2c1.Nc1ccc(-c2ccc3ccc(OC(CO)CF)cc3n2)cn1.
What is the InChIKey of 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is LFVRSZGYZVPKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3.C18H18FN3O.C17H16FN3O2.C16H25BN2O4.C14H13F4NO4S/c1-5-17(13-24)29-18-9-6-15-7-10-19(26-20(15)12-18)16-8-11-21(25-14-16)27-22(28)30-23(2,3)4;1-2-14(10-19)23-15-6-3-12-4-7-16(22-17(12)9-15)13-5-8-18(20)21-11-13;18-8-14(10-22)23-13-4-1-11-2-5-15(21-16(11)7-13)12-3-6-17(19)20-9-12;1-14(2,3)21-13(20)19-12-9-8-11(10-18-12)17-22-15(4,5)16(6,7)23-17;1-2-10(8-15)22-11-5-3-9-4-6-13(19-12(9)7-11)23-24(20,21)14(16,17)18/h6-12,14,17H,5,13H2,1-4H3,(H,25,27,28);3-9,11,14H,2,10H2,1H3,(H2,20,21);1-7,9,14,22H,8,10H2,(H2,19,20);8-10H,1-7H3,(H,18,19,20);3-7,10H,2,8H2,1H3.
What are the key properties of 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate?
2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 1723.69 g/mol, XLogP of 18.68, 24 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-amino-3-pyridinyl)quinolin-7-yl]oxy-3-fluoropropan-1-ol;tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]pyridin-2-amine;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159338535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).