tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

C43H54FN9O3 — CID 166803450

About tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 166803450) has the molecular formula C43H54FN9O3 and a molecular weight of 763.96 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
• PubChem CID: 166803450
• Molecular Formula: C43H54FN9O3
• Molecular Weight: 763.96 g/mol
• Exact Mass: 763.43
• IUPAC Name: tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
• SMILES: Cc1cc2c(cnn2C2CCCCO2)c(-c2c(C)cc3c(nc(N4CC(C)(N(C)C)C4)c4cnn(C5CCN(C(=O)OC(C)(C)C)C(CC#N)C5)c43)c2F)c1C
• InChI: InChI=1S/C43H54FN9O3/c1-25-19-33-31(21-47-53(33)34-12-10-11-17-55-34)36(27(25)3)35-26(2)18-30-38(37(35)44)48-40(50-23-43(7,24-50)49(8)9)32-22-46-52(39(30)32)29-14-16-51(28(20-29)13-15-45)41(54)56-42(4,5)6/h18-19,21-22,28-29,34H,10-14,16-17,20,23-24H2,1-9H3
• InChIKey: BWSNNBLQEDDAIC-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 117.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.96
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 166803450) is tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is Cc1cc2c(cnn2C2CCCCO2)c(-c2c(C)cc3c(nc(N4CC(C)(N(C)C)C4)c4cnn(C5CCN(C(=O)OC(C)(C)C)C(CC#N)C5)c43)c2F)c1C.

What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?

The InChIKey is BWSNNBLQEDDAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54FN9O3/c1-25-19-33-31(21-47-53(33)34-12-10-11-17-55-34)36(27(25)3)35-26(2)18-30-38(37(35)44)48-40(50-23-43(7,24-50)49(8)9)32-22-46-52(39(30)32)29-14-16-51(28(20-29)13-15-45)41(54)56-42(4,5)6/h18-19,21-22,28-29,34H,10-14,16-17,20,23-24H2,1-9H3.

What are the key properties of tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?

tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 763.96 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166803450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).