tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C43H55F2N7O5 — CID 153435403

About tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 153435403) has the molecular formula C43H55F2N7O5 and a molecular weight of 787.95 g/mol. Its IUPAC name is tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 153435403
• Molecular Formula: C43H55F2N7O5
• Molecular Weight: 787.95 g/mol
• Exact Mass: 787.42
• IUPAC Name: tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC[C@@H]3CCCN3C)nc2c(OCC(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1
• InChI: InChI=1S/C43H55F2N7O5/c1-7-28-21-30-37(38(55-24-33(44)45)36(28)35-27(2)13-14-32-31(35)22-46-52(32)34-12-8-9-20-54-34)47-40(56-23-29-11-10-17-49(29)6)48-39(30)50-18-15-43(16-19-50)25-51(26-43)41(53)57-42(3,4)5/h7,13-14,21-22,29,33-34H,1,8-12,15-20,23-26H2,2-6H3/t29-,34?/m0/s1
• InChIKey: QEIKAJCNZPKSQI-MIXNXMPVSA-N
• XLogP: 8.25
• TPSA: 107.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.95
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 153435403) is tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC[C@@H]3CCCN3C)nc2c(OCC(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1.

What is the InChIKey of tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is QEIKAJCNZPKSQI-MIXNXMPVSA-N. The full InChI is InChI=1S/C43H55F2N7O5/c1-7-28-21-30-37(38(55-24-33(44)45)36(28)35-27(2)13-14-32-31(35)22-46-52(32)34-12-8-9-20-54-34)47-40(56-23-29-11-10-17-49(29)6)48-39(30)50-18-15-43(16-19-50)25-51(26-43)41(53)57-42(3,4)5/h7,13-14,21-22,29,33-34H,1,8-12,15-20,23-26H2,2-6H3/t29-,34?/m0/s1.

What are the key properties of tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 787.95 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 153435403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).