1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C22H21F3N6O3S — CID 166333687

IUPAC1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)c1
InChIInChI=1S/C22H21F3N6O3S/c1-35(33,34)17-4-2-3-15(11-17)27-21(32)28-16-7-10-31(13-16)19-12-18(22(23,24)25)29-20(30-19)14-5-8-26-9-6-14/h2-6,8-9,11-12,16H,7,10,13H2,1H3,(H2,27,28,32)
InChIKeyPMVBLWJHIISRFF-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.36
Rot. Bonds5

About 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 166333687) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID166333687
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.51 g/mol
Exact Mass506.13
IUPAC Name1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)c1
InChIInChI=1S/C22H21F3N6O3S/c1-35(33,34)17-4-2-3-15(11-17)27-21(32)28-16-7-10-31(13-16)19-12-18(22(23,24)25)29-20(30-19)14-5-8-26-9-6-14/h2-6,8-9,11-12,16H,7,10,13H2,1H3,(H2,27,28,32)
InChIKeyPMVBLWJHIISRFF-UHFFFAOYSA-N
XLogP3.36
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 166333687) is 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea is CS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is PMVBLWJHIISRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-35(33,34)17-4-2-3-15(11-17)27-21(32)28-16-7-10-31(13-16)19-12-18(22(23,24)25)29-20(30-19)14-5-8-26-9-6-14/h2-6,8-9,11-12,16H,7,10,13H2,1H3,(H2,27,28,32).
What are the key properties of 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 506.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 166333687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).