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;methane

C72H73BCl2F5N11O5 — CID 157353486

IUPACtert-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;methane
SMILESC.C.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
InChIInChI=1S/C29H23ClFN5.C26H35BN4O4.C15H7ClF4N2O.2CH4/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);2*1H4
InChIKeyBHUPHAFGAXKFCQ-UHFFFAOYSA-N
MW1349.16 g/mol
LogP15.33
Rot. Bonds12

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;methane

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;methane (PubChem CID 157353486) has the molecular formula C72H73BCl2F5N11O5 and a molecular weight of 1349.16 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;methane.

Molecular Properties

Compound Nametert-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;methane
PubChem CID157353486
Molecular FormulaC72H73BCl2F5N11O5
Molecular Weight1349.16 g/mol
Exact Mass1347.52
IUPAC Nametert-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;methane
SMILESC.C.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
InChIInChI=1S/C29H23ClFN5.C26H35BN4O4.C15H7ClF4N2O.2CH4/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);2*1H4
InChIKeyBHUPHAFGAXKFCQ-UHFFFAOYSA-N
XLogP15.33
TPSA176.33 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.16
LogP ≤ 515.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze 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;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide;methane
CID 160605477
tert-butyl N-[2-[4-(6-iodo-1,5-naphthyridin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine;N-[2-[2-(5-chloro-2-fluorophenyl)ethynyl]-3-pyridinyl]-2,2,2-trifluoroacetamide
CID 161180707
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
3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
CID 159829340
2-[[2-Amino-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]acetamide;2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]indazol-1-yl]acetamide;2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]indazol-2-yl]acetamide;2-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]acetamide;2-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylanilino]acetamide
CID 159890704
3-bromo-6-[2-(5-chloro-2-fluorophenyl)ethynyl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
CID 160032013

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;methane?
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;methane (CID 157353486) 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;methane.
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;methane?
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;methane is C.C.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;methane?
The InChIKey is BHUPHAFGAXKFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5.C26H35BN4O4.C15H7ClF4N2O.2CH4/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);2*1H4.
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;methane?
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;methane has a molecular weight of 1349.16 g/mol, XLogP of 15.33, 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;methane is sourced from PubChem (CID 157353486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).