1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

C19H23FN4O4S — CID 10047861

IUPAC1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CC[C@@H](Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C19H23FN4O4S/c1-3-29(26,27)24-7-6-17(12-24)28-18-9-14(20)8-16(10-18)23-19(25)22-15-5-4-13(2)21-11-15/h4-5,8-11,17H,3,6-7,12H2,1-2H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyIEKUCAAUXMIVQS-QGZVFWFLSA-N
MW422.48 g/mol
LogP2.98
Rot. Bonds6

About 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 10047861) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID10047861
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CC[C@@H](Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C19H23FN4O4S/c1-3-29(26,27)24-7-6-17(12-24)28-18-9-14(20)8-16(10-18)23-19(25)22-15-5-4-13(2)21-11-15/h4-5,8-11,17H,3,6-7,12H2,1-2H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyIEKUCAAUXMIVQS-QGZVFWFLSA-N
XLogP2.98
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (CID 10047861) is 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is CCS(=O)(=O)N1CC[C@@H](Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)C1.
What is the InChIKey of 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is IEKUCAAUXMIVQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-3-29(26,27)24-7-6-17(12-24)28-18-9-14(20)8-16(10-18)23-19(25)22-15-5-4-13(2)21-11-15/h4-5,8-11,17H,3,6-7,12H2,1-2H3,(H2,22,23,25)/t17-/m1/s1.
What are the key properties of 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 422.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 10047861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).