tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C37H33ClF2N4O4 — CID 176770359

IUPACtert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCn1cc2c(n1)COc1c-2cc(C#N)c(-c2c(Cl)c(F)cc3c2C[C@](c2ccccc2)([C@@H]2CC4(CC4)CN2C(=O)OC(C)(C)C)O3)c1F
InChIInChI=1S/C37H33ClF2N4O4/c1-35(2,3)48-34(45)44-19-36(10-11-36)15-28(44)37(21-8-6-5-7-9-21)14-23-27(47-37)13-25(39)31(38)30(23)29-20(16-41)12-22-24-17-43(4)42-26(24)18-46-33(22)32(29)40/h5-9,12-13,17,28H,10-11,14-15,18-19H2,1-4H3/t28-,37-/m0/s1
InChIKeyMVTQYTOCLXRJQQ-AIJWEMPKSA-N
MW671.14 g/mol
LogP8.07
Rot. Bonds3

About tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 176770359) has the molecular formula C37H33ClF2N4O4 and a molecular weight of 671.14 g/mol. Its IUPAC name is tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID176770359
Molecular FormulaC37H33ClF2N4O4
Molecular Weight671.14 g/mol
Exact Mass670.22
IUPAC Nametert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCn1cc2c(n1)COc1c-2cc(C#N)c(-c2c(Cl)c(F)cc3c2C[C@](c2ccccc2)([C@@H]2CC4(CC4)CN2C(=O)OC(C)(C)C)O3)c1F
InChIInChI=1S/C37H33ClF2N4O4/c1-35(2,3)48-34(45)44-19-36(10-11-36)15-28(44)37(21-8-6-5-7-9-21)14-23-27(47-37)13-25(39)31(38)30(23)29-20(16-41)12-22-24-17-43(4)42-26(24)18-46-33(22)32(29)40/h5-9,12-13,17,28H,10-11,14-15,18-19H2,1-4H3/t28-,37-/m0/s1
InChIKeyMVTQYTOCLXRJQQ-AIJWEMPKSA-N
XLogP8.07
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.14
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-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

tert-butyl (2S)-2-[(2S)-5-chloro-4-(7-cyano-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 176770252
tert-butyl (2S)-2-[(2S)-5-chloro-4-(4-chloro-8-cyano-6-fluoro-[1,4]benzodioxino[3,2-d]pyrimidin-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 176770453
tert-butyl (2S,4R)-2-[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 168860414
tert-butyl (4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 158492455
tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 172850569
tert-butyl (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533
tert-butyl 3-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)morpholine-4-carboxylate
CID 166749143
methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate
CID 156856435
8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide
CID 176770248
2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid
CID 166749189
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 168860401
[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
CID 156855712

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 176770359) is tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is Cn1cc2c(n1)COc1c-2cc(C#N)c(-c2c(Cl)c(F)cc3c2C[C@](c2ccccc2)([C@@H]2CC4(CC4)CN2C(=O)OC(C)(C)C)O3)c1F.
What is the InChIKey of tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is MVTQYTOCLXRJQQ-AIJWEMPKSA-N. The full InChI is InChI=1S/C37H33ClF2N4O4/c1-35(2,3)48-34(45)44-19-36(10-11-36)15-28(44)37(21-8-6-5-7-9-21)14-23-27(47-37)13-25(39)31(38)30(23)29-20(16-41)12-22-24-17-43(4)42-26(24)18-46-33(22)32(29)40/h5-9,12-13,17,28H,10-11,14-15,18-19H2,1-4H3/t28-,37-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 671.14 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 176770359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).