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

C39H49F2N7O4 — CID 139508192

IUPACtert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC[C@@H]3CCCN3C)nc2c1OCC(F)F
InChIInChI=1S/C39H49F2N7O4/c1-23-8-11-29-28(18-42-45-29)31(23)32-26(24-9-10-24)17-27-33(34(32)50-20-30(40)41)43-36(51-19-25-7-6-14-46(25)5)44-35(27)47-15-12-39(13-16-47)21-48(22-39)37(49)52-38(2,3)4/h8,11,17-18,24-25,30H,6-7,9-10,12-16,19-22H2,1-5H3,(H,42,45)/t25-/m0/s1
InChIKeyNGLPPSUOUQYBNO-VWLOTQADSA-N
MW717.86 g/mol
LogP7.31
Rot. Bonds9

About tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-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-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508192) has the molecular formula C39H49F2N7O4 and a molecular weight of 717.86 g/mol. Its IUPAC name is tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139508192
Molecular FormulaC39H49F2N7O4
Molecular Weight717.86 g/mol
Exact Mass717.38
IUPAC Nametert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC[C@@H]3CCCN3C)nc2c1OCC(F)F
InChIInChI=1S/C39H49F2N7O4/c1-23-8-11-29-28(18-42-45-29)31(23)32-26(24-9-10-24)17-27-33(34(32)50-20-30(40)41)43-36(51-19-25-7-6-14-46(25)5)44-35(27)47-15-12-39(13-16-47)21-48(22-39)37(49)52-38(2,3)4/h8,11,17-18,24-25,30H,6-7,9-10,12-16,19-22H2,1-5H3,(H,42,45)/t25-/m0/s1
InChIKeyNGLPPSUOUQYBNO-VWLOTQADSA-N
XLogP7.31
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.86
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CID 139508269
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
Asp2453
CID 162679534
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazoline
CID 176514202
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139508102
1-[7-[8-cyclobutyloxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520990
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 15
CID 164875474
US20240150366, Example 18
CID 164875476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-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-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508192) is tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-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-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-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-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(C2CC2)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-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is NGLPPSUOUQYBNO-VWLOTQADSA-N. The full InChI is InChI=1S/C39H49F2N7O4/c1-23-8-11-29-28(18-42-45-29)31(23)32-26(24-9-10-24)17-27-33(34(32)50-20-30(40)41)43-36(51-19-25-7-6-14-46(25)5)44-35(27)47-15-12-39(13-16-47)21-48(22-39)37(49)52-38(2,3)4/h8,11,17-18,24-25,30H,6-7,9-10,12-16,19-22H2,1-5H3,(H,42,45)/t25-/m0/s1.
What are the key properties of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-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-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-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 717.86 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-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 139508192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).