tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

C33H44F3N7O5S — CID 138597083

IUPACtert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2
InChIInChI=1S/C33H44F3N7O5S/c1-18(2)17-49(45,46)29-25(16-42(8)41-29)38-28-23(33(34,35)36)15-37-30(40-28)39-24-13-19(3)26(22-14-20(4)47-27(22)24)21-9-11-43(12-10-21)31(44)48-32(5,6)7/h13,15-16,18,20-21H,9-12,14,17H2,1-8H3,(H2,37,38,39,40)/t20-/m1/s1
InChIKeyGULBQTCPFYUDLZ-HXUWFJFHSA-N
MW707.82 g/mol
LogP6.89
Rot. Bonds8

About tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 138597083) has the molecular formula C33H44F3N7O5S and a molecular weight of 707.82 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
PubChem CID138597083
Molecular FormulaC33H44F3N7O5S
Molecular Weight707.82 g/mol
Exact Mass707.31
IUPAC Nametert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2
InChIInChI=1S/C33H44F3N7O5S/c1-18(2)17-49(45,46)29-25(16-42(8)41-29)38-28-23(33(34,35)36)15-37-30(40-28)39-24-13-19(3)26(22-14-20(4)47-27(22)24)21-9-11-43(12-10-21)31(44)48-32(5,6)7/h13,15-16,18,20-21H,9-12,14,17H2,1-8H3,(H2,37,38,39,40)/t20-/m1/s1
InChIKeyGULBQTCPFYUDLZ-HXUWFJFHSA-N
XLogP6.89
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 138597083) is tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.
What is the InChIKey of tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The InChIKey is GULBQTCPFYUDLZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H44F3N7O5S/c1-18(2)17-49(45,46)29-25(16-42(8)41-29)38-28-23(33(34,35)36)15-37-30(40-28)39-24-13-19(3)26(22-14-20(4)47-27(22)24)21-9-11-43(12-10-21)31(44)48-32(5,6)7/h13,15-16,18,20-21H,9-12,14,17H2,1-8H3,(H2,37,38,39,40)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 707.82 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138597083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).