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

C21H18ClF3N6O — CID 166333683

IUPAC1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Cl)NC1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1
InChIInChI=1S/C21H18ClF3N6O/c22-15-3-1-2-4-16(15)28-20(32)27-14-7-10-31(12-14)18-11-17(21(23,24)25)29-19(30-18)13-5-8-26-9-6-13/h1-6,8-9,11,14H,7,10,12H2,(H2,27,28,32)
InChIKeyZMOGBHYFVOKDGJ-UHFFFAOYSA-N
MW462.86 g/mol
LogP4.61
Rot. Bonds4

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

1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 166333683) has the molecular formula C21H18ClF3N6O and a molecular weight of 462.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID166333683
Molecular FormulaC21H18ClF3N6O
Molecular Weight462.86 g/mol
Exact Mass462.12
IUPAC Name1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Cl)NC1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1
InChIInChI=1S/C21H18ClF3N6O/c22-15-3-1-2-4-16(15)28-20(32)27-14-7-10-31(12-14)18-11-17(21(23,24)25)29-19(30-18)13-5-8-26-9-6-13/h1-6,8-9,11,14H,7,10,12H2,(H2,27,28,32)
InChIKeyZMOGBHYFVOKDGJ-UHFFFAOYSA-N
XLogP4.61
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166333685
1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166325400
1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166333687
N-(2-hydroxyphenyl)-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 133329180
1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea
CID 167820590
4-(4-phenylpiperidin-1-yl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133329913
1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022910
2-pyridin-4-yl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 133318191
1-(2-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10044700
1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048560
N-(5-methyl-2-pyridinyl)-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 133318998
(3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 133329963

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 166333683) is 1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea is O=C(Nc1ccccc1Cl)NC1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is ZMOGBHYFVOKDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O/c22-15-3-1-2-4-16(15)28-20(32)27-14-7-10-31(12-14)18-11-17(21(23,24)25)29-19(30-18)13-5-8-26-9-6-13/h1-6,8-9,11,14H,7,10,12H2,(H2,27,28,32).
What are the key properties of 1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 462.86 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 166333683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).