2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine

C31H44F3N7O3S — CID 162607118

IUPAC2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine
SMILESCC/C(=C(\N=C(N)Nc1cc(C)c(C2CCN(C)CC2)c2c1O[C@H](C)C2)Nc1cn(C2CC2)nc1S(=O)(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C31H44F3N7O3S/c1-7-23(31(32,33)34)28(36-25-16-41(21-8-9-21)39-29(25)45(42,43)17(2)3)38-30(35)37-24-14-18(4)26(20-10-12-40(6)13-11-20)22-15-19(5)44-27(22)24/h14,16-17,19-21,36H,7-13,15H2,1-6H3,(H3,35,37,38)/b28-23+/t19-/m1/s1
InChIKeyLCEHIRVNTBERKW-OLVWKKFLSA-N
MW651.80 g/mol
LogP5.86
Rot. Bonds9

About 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine

2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine (PubChem CID 162607118) has the molecular formula C31H44F3N7O3S and a molecular weight of 651.80 g/mol. Its IUPAC name is 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine
PubChem CID162607118
Molecular FormulaC31H44F3N7O3S
Molecular Weight651.80 g/mol
Exact Mass651.32
IUPAC Name2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine
SMILESCC/C(=C(\N=C(N)Nc1cc(C)c(C2CCN(C)CC2)c2c1O[C@H](C)C2)Nc1cn(C2CC2)nc1S(=O)(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C31H44F3N7O3S/c1-7-23(31(32,33)34)28(36-25-16-41(21-8-9-21)39-29(25)45(42,43)17(2)3)38-30(35)37-24-14-18(4)26(20-10-12-40(6)13-11-20)22-15-19(5)44-27(22)24/h14,16-17,19-21,36H,7-13,15H2,1-6H3,(H3,35,37,38)/b28-23+/t19-/m1/s1
InChIKeyLCEHIRVNTBERKW-OLVWKKFLSA-N
XLogP5.86
TPSA126.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine?
The IUPAC name of 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine (CID 162607118) is 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine.
What is the SMILES notation for 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine?
The canonical SMILES for 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine is CC/C(=C(\N=C(N)Nc1cc(C)c(C2CCN(C)CC2)c2c1O[C@H](C)C2)Nc1cn(C2CC2)nc1S(=O)(=O)C(C)C)C(F)(F)F.
What is the InChIKey of 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine?
The InChIKey is LCEHIRVNTBERKW-OLVWKKFLSA-N. The full InChI is InChI=1S/C31H44F3N7O3S/c1-7-23(31(32,33)34)28(36-25-16-41(21-8-9-21)39-29(25)45(42,43)17(2)3)38-30(35)37-24-14-18(4)26(20-10-12-40(6)13-11-20)22-15-19(5)44-27(22)24/h14,16-17,19-21,36H,7-13,15H2,1-6H3,(H3,35,37,38)/b28-23+/t19-/m1/s1.
What are the key properties of 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine?
2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine has a molecular weight of 651.80 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-2-(trifluoromethyl)but-1-enyl]-1-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]guanidine is sourced from PubChem (CID 162607118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).