1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea

C20H22FN3O4S — CID 170776355

IUPAC1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea
SMILESCc1c([C@H](NC(=O)Nc2cncc(S(C)(=O)=O)c2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C20H22FN3O4S/c1-11(2)18(19-12(3)16-7-13(21)5-6-17(16)28-19)24-20(25)23-14-8-15(10-22-9-14)29(4,26)27/h5-11,18H,1-4H3,(H2,23,24,25)/t18-/m1/s1
InChIKeyGPEHTSMKMAKIST-GOSISDBHSA-N
MW419.48 g/mol
LogP4.20
Rot. Bonds5

About 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea

1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea (PubChem CID 170776355) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea
PubChem CID170776355
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea
SMILESCc1c([C@H](NC(=O)Nc2cncc(S(C)(=O)=O)c2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C20H22FN3O4S/c1-11(2)18(19-12(3)16-7-13(21)5-6-17(16)28-19)24-20(25)23-14-8-15(10-22-9-14)29(4,26)27/h5-11,18H,1-4H3,(H2,23,24,25)/t18-/m1/s1
InChIKeyGPEHTSMKMAKIST-GOSISDBHSA-N
XLogP4.20
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea?
The IUPAC name of 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea (CID 170776355) is 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea?
The canonical SMILES for 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea is Cc1c([C@H](NC(=O)Nc2cncc(S(C)(=O)=O)c2)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea?
The InChIKey is GPEHTSMKMAKIST-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-11(2)18(19-12(3)16-7-13(21)5-6-17(16)28-19)24-20(25)23-14-8-15(10-22-9-14)29(4,26)27/h5-11,18H,1-4H3,(H2,23,24,25)/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea?
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea has a molecular weight of 419.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea is sourced from PubChem (CID 170776355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).