6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C64H62BBrF2N12O4 — CID 160571423

IUPAC6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(-c3cn[nH]c3)cc21.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(Br)cc21
InChIInChI=1S/C29H25FN6O.C26H22BrFN4O.C9H15BN2O2/c1-18-26(23-4-2-3-9-31-23)35-24-13-21(30)5-6-22(24)27(18)36-17-29(7-10-37-11-8-29)28-25(36)12-19(14-32-28)20-15-33-34-16-20;1-16-23(20-4-2-3-9-29-20)31-21-13-18(28)5-6-19(21)24(16)32-15-26(7-10-33-11-8-26)25-22(32)12-17(27)14-30-25;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-6,9,12-16H,7-8,10-11,17H2,1H3,(H,33,34);2-6,9,12-14H,7-8,10-11,15H2,1H3;5-6H,1-4H3,(H,11,12)
InChIKeyRAPHAVWCGUVLPE-UHFFFAOYSA-N
MW1191.99 g/mol
LogP12.54
Rot. Bonds6

About 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 160571423) has the molecular formula C64H62BBrF2N12O4 and a molecular weight of 1191.99 g/mol. Its IUPAC name is 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID160571423
Molecular FormulaC64H62BBrF2N12O4
Molecular Weight1191.99 g/mol
Exact Mass1190.43
IUPAC Name6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(-c3cn[nH]c3)cc21.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(Br)cc21
InChIInChI=1S/C29H25FN6O.C26H22BrFN4O.C9H15BN2O2/c1-18-26(23-4-2-3-9-31-23)35-24-13-21(30)5-6-22(24)27(18)36-17-29(7-10-37-11-8-29)28-25(36)12-19(14-32-28)20-15-33-34-16-20;1-16-23(20-4-2-3-9-29-20)31-21-13-18(28)5-6-19(21)24(16)32-15-26(7-10-33-11-8-26)25-22(32)12-17(27)14-30-25;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-6,9,12-16H,7-8,10-11,17H2,1H3,(H,33,34);2-6,9,12-14H,7-8,10-11,15H2,1H3;5-6H,1-4H3,(H,11,12)
InChIKeyRAPHAVWCGUVLPE-UHFFFAOYSA-N
XLogP12.54
TPSA178.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.99
LogP ≤ 512.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 160571423) is 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(-c3cn[nH]c3)cc21.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(Br)cc21.
What is the InChIKey of 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is RAPHAVWCGUVLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O.C26H22BrFN4O.C9H15BN2O2/c1-18-26(23-4-2-3-9-31-23)35-24-13-21(30)5-6-22(24)27(18)36-17-29(7-10-37-11-8-29)28-25(36)12-19(14-32-28)20-15-33-34-16-20;1-16-23(20-4-2-3-9-29-20)31-21-13-18(28)5-6-19(21)24(16)32-15-26(7-10-33-11-8-26)25-22(32)12-17(27)14-30-25;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-6,9,12-16H,7-8,10-11,17H2,1H3,(H,33,34);2-6,9,12-14H,7-8,10-11,15H2,1H3;5-6H,1-4H3,(H,11,12).
What are the key properties of 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1191.99 g/mol, XLogP of 12.54, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 160571423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).