tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C23H30F2N4O2 — CID 138578594

IUPACtert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCc1nn(C)cc1-c1ccc(NC2CC3CN(C(=O)OC(C)(C)C)C[C@H]3C2)c(F)c1F
InChIInChI=1S/C23H30F2N4O2/c1-13-18(12-28(5)27-13)17-6-7-19(21(25)20(17)24)26-16-8-14-10-29(11-15(14)9-16)22(30)31-23(2,3)4/h6-7,12,14-16,26H,8-11H2,1-5H3/t14-,15?,16?/m1/s1
InChIKeyDKQSNDVDRNYQLV-QQFBHYJXSA-N
MW432.52 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 138578594) has the molecular formula C23H30F2N4O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID138578594
Molecular FormulaC23H30F2N4O2
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Nametert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCc1nn(C)cc1-c1ccc(NC2CC3CN(C(=O)OC(C)(C)C)C[C@H]3C2)c(F)c1F
InChIInChI=1S/C23H30F2N4O2/c1-13-18(12-28(5)27-13)17-6-7-19(21(25)20(17)24)26-16-8-14-10-29(11-15(14)9-16)22(30)31-23(2,3)4/h6-7,12,14-16,26H,8-11H2,1-5H3/t14-,15?,16?/m1/s1
InChIKeyDKQSNDVDRNYQLV-QQFBHYJXSA-N
XLogP4.73
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-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

tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 126819316
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate
CID 171524578
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl (3aS,6aR)-5-[(5-iodopyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511261
tert-butyl 3-(4-amino-1-methylpyrazol-3-yl)oxyazetidine-1-carboxylate
CID 167237321

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 138578594) is tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is Cc1nn(C)cc1-c1ccc(NC2CC3CN(C(=O)OC(C)(C)C)C[C@H]3C2)c(F)c1F.
What is the InChIKey of tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is DKQSNDVDRNYQLV-QQFBHYJXSA-N. The full InChI is InChI=1S/C23H30F2N4O2/c1-13-18(12-28(5)27-13)17-6-7-19(21(25)20(17)24)26-16-8-14-10-29(11-15(14)9-16)22(30)31-23(2,3)4/h6-7,12,14-16,26H,8-11H2,1-5H3/t14-,15?,16?/m1/s1.
What are the key properties of tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 138578594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).