tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide

C70H65BCl2F5N11O5 — CID 162230546

About tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide

tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide (PubChem CID 162230546) has the molecular formula C70H65BCl2F5N11O5 and a molecular weight of 1317.07 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide
• PubChem CID: 162230546
• Molecular Formula: C70H65BCl2F5N11O5
• Molecular Weight: 1317.07 g/mol
• Exact Mass: 1315.46
• IUPAC Name: tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide
• SMILES: CN(CCn1cc(-c2cnc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2)cn1)C(=O)OC(C)(C)C.CNCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)cc3c2)cn1.O=C(Nc1cccnc1C#Cc1cc(Cl)ccc1F)C(F)(F)F
• InChI: InChI=1S/C29H23ClFN5.C26H35BN4O4.C15H7ClF4N2O/c1-32-9-10-36-17-22(16-35-36)21-12-20-11-18(4-7-27(20)34-15-21)28-25(13-19-3-2-8-33-29(19)28)24-14-23(30)5-6-26(24)31;1-24(2,3)33-23(32)30(8)11-12-31-17-20(16-29-31)19-13-18-14-21(9-10-22(18)28-15-19)27-34-25(4,5)26(6,7)35-27;16-10-4-5-11(17)9(8-10)3-6-12-13(2-1-7-21-12)22-14(23)15(18,19)20/h2-8,11-12,14-17,32H,9-10,13H2,1H3;9-10,13-17H,11-12H2,1-8H3;1-2,4-5,7-8H,(H,22,23)
• InChIKey: ZVJBVSUJUFHBGZ-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 176.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.07
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide?

The IUPAC name of tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide (CID 162230546) is tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide is CN(CCn1cc(-c2cnc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2)cn1)C(=O)OC(C)(C)C.CNCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)cc3c2)cn1.O=C(Nc1cccnc1C#Cc1cc(Cl)ccc1F)C(F)(F)F.

What is the InChIKey of tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide?

The InChIKey is ZVJBVSUJUFHBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5.C26H35BN4O4.C15H7ClF4N2O/c1-32-9-10-36-17-22(16-35-36)21-12-20-11-18(4-7-27(20)34-15-21)28-25(13-19-3-2-8-33-29(19)28)24-14-23(30)5-6-26(24)31;1-24(2,3)33-23(32)30(8)11-12-31-17-20(16-29-31)19-13-18-14-21(9-10-22(18)28-15-19)27-34-25(4,5)26(6,7)35-27;16-10-4-5-11(17)9(8-10)3-6-12-13(2-1-7-21-12)22-14(23)15(18,19)20/h2-8,11-12,14-17,32H,9-10,13H2,1H3;9-10,13-17H,11-12H2,1-8H3;1-2,4-5,7-8H,(H,22,23).

What are the key properties of tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide?

tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide has a molecular weight of 1317.07 g/mol, XLogP of 14.06, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162230546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).