1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea

C21H28FN5O3S — CID 56838203

IUPAC1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N(C)[C@H]1CCN(Cc2cc(F)cc(N(C(N)=O)c3ccc(C)nc3)c2)C1
InChIInChI=1S/C21H28FN5O3S/c1-4-31(29,30)25(3)19-7-8-26(14-19)13-16-9-17(22)11-20(10-16)27(21(23)28)18-6-5-15(2)24-12-18/h5-6,9-12,19H,4,7-8,13-14H2,1-3H3,(H2,23,28)/t19-/m0/s1
InChIKeyLIGDMCLWWJERCZ-IBGZPJMESA-N
MW449.55 g/mol
LogP2.60
Rot. Bonds7

About 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea

1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea (PubChem CID 56838203) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea
PubChem CID56838203
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N(C)[C@H]1CCN(Cc2cc(F)cc(N(C(N)=O)c3ccc(C)nc3)c2)C1
InChIInChI=1S/C21H28FN5O3S/c1-4-31(29,30)25(3)19-7-8-26(14-19)13-16-9-17(22)11-20(10-16)27(21(23)28)18-6-5-15(2)24-12-18/h5-6,9-12,19H,4,7-8,13-14H2,1-3H3,(H2,23,28)/t19-/m0/s1
InChIKeyLIGDMCLWWJERCZ-IBGZPJMESA-N
XLogP2.60
TPSA99.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea (CID 56838203) is 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea is CCS(=O)(=O)N(C)[C@H]1CCN(Cc2cc(F)cc(N(C(N)=O)c3ccc(C)nc3)c2)C1.
What is the InChIKey of 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea?
The InChIKey is LIGDMCLWWJERCZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-4-31(29,30)25(3)19-7-8-26(14-19)13-16-9-17(22)11-20(10-16)27(21(23)28)18-6-5-15(2)24-12-18/h5-6,9-12,19H,4,7-8,13-14H2,1-3H3,(H2,23,28)/t19-/m0/s1.
What are the key properties of 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea?
1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea has a molecular weight of 449.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 56838203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).