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

C34H44F3N7O5S — CID 138597256

IUPACtert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2
InChIInChI=1S/C34H44F3N7O5S/c1-18(2)50(46,47)30-26(17-44(42-30)22-8-9-22)39-29-24(34(35,36)37)16-38-31(41-29)40-25-14-19(3)27(23-15-20(4)48-28(23)25)21-10-12-43(13-11-21)32(45)49-33(5,6)7/h14,16-18,20-22H,8-13,15H2,1-7H3,(H2,38,39,40,41)/t20-/m1/s1
InChIKeyWTYUEBXYAABISC-HXUWFJFHSA-N
MW719.83 g/mol
LogP7.44
Rot. Bonds8

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

tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 138597256) has the molecular formula C34H44F3N7O5S and a molecular weight of 719.83 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
PubChem CID138597256
Molecular FormulaC34H44F3N7O5S
Molecular Weight719.83 g/mol
Exact Mass719.31
IUPAC Nametert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2
InChIInChI=1S/C34H44F3N7O5S/c1-18(2)50(46,47)30-26(17-44(42-30)22-8-9-22)39-29-24(34(35,36)37)16-38-31(41-29)40-25-14-19(3)27(23-15-20(4)48-28(23)25)21-10-12-43(13-11-21)32(45)49-33(5,6)7/h14,16-18,20-22H,8-13,15H2,1-7H3,(H2,38,39,40,41)/t20-/m1/s1
InChIKeyWTYUEBXYAABISC-HXUWFJFHSA-N
XLogP7.44
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 138597256) is tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(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)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The InChIKey is WTYUEBXYAABISC-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H44F3N7O5S/c1-18(2)50(46,47)30-26(17-44(42-30)22-8-9-22)39-29-24(34(35,36)37)16-38-31(41-29)40-25-14-19(3)27(23-15-20(4)48-28(23)25)21-10-12-43(13-11-21)32(45)49-33(5,6)7/h14,16-18,20-22H,8-13,15H2,1-7H3,(H2,38,39,40,41)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 719.83 g/mol, XLogP of 7.44, 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)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138597256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).