tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate

C33H37F2N7O4 — CID 156838680

About tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 156838680) has the molecular formula C33H37F2N7O4 and a molecular weight of 633.70 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 156838680
• Molecular Formula: C33H37F2N7O4
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.29
• IUPAC Name: tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1Oc1cccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c(OC[C@@H]3CC(F)(F)CN3C)nc12
• InChI: InChI=1S/C33H37F2N7O4/c1-20-9-10-25-24(17-37-39-25)29(20)45-26-8-6-7-22-27(26)38-30(44-18-21-15-33(34,35)19-40(21)5)23(16-36)28(22)41-11-13-42(14-12-41)31(43)46-32(2,3)4/h6-10,17,21H,11-15,18-19H2,1-5H3,(H,37,39)/t21-/m0/s1
• InChIKey: MGNYNIOWJPAVPD-NRFANRHFSA-N
• XLogP: 5.86
• TPSA: 119.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate (CID 156838680) is tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate is Cc1ccc2[nH]ncc2c1Oc1cccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c(OC[C@@H]3CC(F)(F)CN3C)nc12.

What is the InChIKey of tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate?

The InChIKey is MGNYNIOWJPAVPD-NRFANRHFSA-N. The full InChI is InChI=1S/C33H37F2N7O4/c1-20-9-10-25-24(17-37-39-25)29(20)45-26-8-6-7-22-27(26)38-30(44-18-21-15-33(34,35)19-40(21)5)23(16-36)28(22)41-11-13-42(14-12-41)31(43)46-32(2,3)4/h6-10,17,21H,11-15,18-19H2,1-5H3,(H,37,39)/t21-/m0/s1.

What are the key properties of tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 633.70 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156838680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).