tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-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

C41H52ClF2N7O5 — CID 153435385

About tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-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-[6-chloro-8-(2,2-difluoroethoxy)-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 153435385) has the molecular formula C41H52ClF2N7O5 and a molecular weight of 796.36 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-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-[6-chloro-8-(2,2-difluoroethoxy)-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: 153435385
• Molecular Formula: C41H52ClF2N7O5
• Molecular Weight: 796.36 g/mol
• Exact Mass: 795.37
• IUPAC Name: tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-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: Cc1ccc2c(cnn2C2CCCCO2)c1-c1c(Cl)cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC[C@@H]3CCCN3C)nc2c1OCC(F)F
• InChI: InChI=1S/C41H52ClF2N7O5/c1-25-11-12-30-28(20-45-51(30)32-10-6-7-18-53-32)33(25)34-29(42)19-27-35(36(34)54-22-31(43)44)46-38(55-21-26-9-8-15-48(26)5)47-37(27)49-16-13-41(14-17-49)23-50(24-41)39(52)56-40(2,3)4/h11-12,19-20,26,31-32H,6-10,13-18,21-24H2,1-5H3/t26-,32?/m0/s1
• InChIKey: ICEWXNOILIOKMT-RNWYOQHESA-N
• XLogP: 8.26
• TPSA: 107.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.36
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-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-[6-chloro-8-(2,2-difluoroethoxy)-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 153435385) is tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-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-[6-chloro-8-(2,2-difluoroethoxy)-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-[6-chloro-8-(2,2-difluoroethoxy)-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 Cc1ccc2c(cnn2C2CCCCO2)c1-c1c(Cl)cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC[C@@H]3CCCN3C)nc2c1OCC(F)F.

What is the InChIKey of tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-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 ICEWXNOILIOKMT-RNWYOQHESA-N. The full InChI is InChI=1S/C41H52ClF2N7O5/c1-25-11-12-30-28(20-45-51(30)32-10-6-7-18-53-32)33(25)34-29(42)19-27-35(36(34)54-22-31(43)44)46-38(55-21-26-9-8-15-48(26)5)47-37(27)49-16-13-41(14-17-49)23-50(24-41)39(52)56-40(2,3)4/h11-12,19-20,26,31-32H,6-10,13-18,21-24H2,1-5H3/t26-,32?/m0/s1.

What are the key properties of tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-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-[6-chloro-8-(2,2-difluoroethoxy)-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 796.36 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-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 153435385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).