tert-butyl 4-[(2R)-5-fluoro-2-methyl-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

C31H39F4N7O5S — CID 139335707

IUPACtert-butyl 4-[(2R)-5-fluoro-2-methyl-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
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F
InChIInChI=1S/C31H39F4N7O5S/c1-16(2)48(44,45)27-23(15-41(7)40-27)37-26-20(31(33,34)35)14-36-28(39-26)38-22-13-21(32)24(19-12-17(3)46-25(19)22)18-8-10-42(11-9-18)29(43)47-30(4,5)6/h13-18H,8-12H2,1-7H3,(H2,36,37,38,39)/t17-/m1/s1
InChIKeyVLFVQAJWXFCZTL-QGZVFWFLSA-N
MW697.76 g/mol
LogP6.48
Rot. Bonds7

About tert-butyl 4-[(2R)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-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 139335707) has the molecular formula C31H39F4N7O5S and a molecular weight of 697.76 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-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 CID139335707
Molecular FormulaC31H39F4N7O5S
Molecular Weight697.76 g/mol
Exact Mass697.27
IUPAC Nametert-butyl 4-[(2R)-5-fluoro-2-methyl-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
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F
InChIInChI=1S/C31H39F4N7O5S/c1-16(2)48(44,45)27-23(15-41(7)40-27)37-26-20(31(33,34)35)14-36-28(39-26)38-22-13-21(32)24(19-12-17(3)46-25(19)22)18-8-10-42(11-9-18)29(43)47-30(4,5)6/h13-18H,8-12H2,1-7H3,(H2,36,37,38,39)/t17-/m1/s1
InChIKeyVLFVQAJWXFCZTL-QGZVFWFLSA-N
XLogP6.48
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.76
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[(2R)-5-fluoro-2-methyl-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-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 139335707) is tert-butyl 4-[(2R)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-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 CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(2R)-5-fluoro-2-methyl-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 VLFVQAJWXFCZTL-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H39F4N7O5S/c1-16(2)48(44,45)27-23(15-41(7)40-27)37-26-20(31(33,34)35)14-36-28(39-26)38-22-13-21(32)24(19-12-17(3)46-25(19)22)18-8-10-42(11-9-18)29(43)47-30(4,5)6/h13-18H,8-12H2,1-7H3,(H2,36,37,38,39)/t17-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-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 697.76 g/mol, XLogP of 6.48, 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)-5-fluoro-2-methyl-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 139335707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).