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

C32H42F3N7O5S — CID 138583840

IUPACtert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-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)C(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2
InChIInChI=1S/C32H42F3N7O5S/c1-17(2)48(44,45)28-24(16-41(8)40-28)37-27-22(32(33,34)35)15-36-29(39-27)38-23-13-18(3)25(21-14-19(4)46-26(21)23)20-9-11-42(12-10-20)30(43)47-31(5,6)7/h13,15-17,19-20H,9-12,14H2,1-8H3,(H2,36,37,38,39)/t19-/m1/s1
InChIKeyBBKDQHVULUBOIT-LJQANCHMSA-N
MW693.79 g/mol
LogP6.64
Rot. Bonds7

About tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-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-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 138583840) has the molecular formula C32H42F3N7O5S and a molecular weight of 693.79 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-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-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
PubChem CID138583840
Molecular FormulaC32H42F3N7O5S
Molecular Weight693.79 g/mol
Exact Mass693.29
IUPAC Nametert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-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)C(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2
InChIInChI=1S/C32H42F3N7O5S/c1-17(2)48(44,45)28-24(16-41(8)40-28)37-27-22(32(33,34)35)15-36-29(39-27)38-23-13-18(3)25(21-14-19(4)46-26(21)23)20-9-11-42(12-10-20)30(43)47-31(5,6)7/h13,15-17,19-20H,9-12,14H2,1-8H3,(H2,36,37,38,39)/t19-/m1/s1
InChIKeyBBKDQHVULUBOIT-LJQANCHMSA-N
XLogP6.64
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.79
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-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-propan-2-ylsulfonylpyrazol-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-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 138583840) is tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-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-propan-2-ylsulfonylpyrazol-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-propan-2-ylsulfonylpyrazol-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)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)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The InChIKey is BBKDQHVULUBOIT-LJQANCHMSA-N. The full InChI is InChI=1S/C32H42F3N7O5S/c1-17(2)48(44,45)28-24(16-41(8)40-28)37-27-22(32(33,34)35)15-36-29(39-27)38-23-13-18(3)25(21-14-19(4)46-26(21)23)20-9-11-42(12-10-20)30(43)47-31(5,6)7/h13,15-17,19-20H,9-12,14H2,1-8H3,(H2,36,37,38,39)/t19-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-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-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 693.79 g/mol, XLogP of 6.64, 7 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-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138583840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).