1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea

C21H18ClF3N6O — CID 130437526

IUPAC1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea
SMILESNc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1N(C(=O)Nc1cnccn1)C1CCC1
InChIInChI=1S/C21H18ClF3N6O/c22-15-5-4-12(10-14(15)21(23,24)25)17-7-6-16(26)19(29-17)31(13-2-1-3-13)20(32)30-18-11-27-8-9-28-18/h4-11,13H,1-3,26H2,(H,28,30,32)
InChIKeyVZEHSSRJIONDSA-UHFFFAOYSA-N
MW462.86 g/mol
LogP5.38
Rot. Bonds4

About 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea

1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea (PubChem CID 130437526) has the molecular formula C21H18ClF3N6O and a molecular weight of 462.86 g/mol. Its IUPAC name is 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea.

Molecular Properties

Compound Name1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea
PubChem CID130437526
Molecular FormulaC21H18ClF3N6O
Molecular Weight462.86 g/mol
Exact Mass462.12
IUPAC Name1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea
SMILESNc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1N(C(=O)Nc1cnccn1)C1CCC1
InChIInChI=1S/C21H18ClF3N6O/c22-15-5-4-12(10-14(15)21(23,24)25)17-7-6-16(26)19(29-17)31(13-2-1-3-13)20(32)30-18-11-27-8-9-28-18/h4-11,13H,1-3,26H2,(H,28,30,32)
InChIKeyVZEHSSRJIONDSA-UHFFFAOYSA-N
XLogP5.38
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-amino-6-(3-chlorophenyl)-2-pyridinyl]-1-[(2R)-2-hydroxycyclobutyl]-3-pyridin-3-ylurea
CID 130437400
10-(5-chloro-3-pyridinyl)-N-pyrazin-2-yl-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 130437286
2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide
CID 118125012
2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
CID 23005098
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806476
4-chloro-3-(4-phenylphenyl)-N-pyrazin-2-ylbenzamide
CID 11523880
2-chloro-N-pyrazin-2-yl-4-(trifluoromethyl)benzamide
CID 75508828
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817
1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71610747
1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine
CID 137400561
1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea
CID 130437525
2-chloro-5-hydroxy-N-pyrazin-2-ylbenzamide
CID 106501440

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea?
The IUPAC name of 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea (CID 130437526) is 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea.
What is the SMILES notation for 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea?
The canonical SMILES for 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea is Nc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1N(C(=O)Nc1cnccn1)C1CCC1.
What is the InChIKey of 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea?
The InChIKey is VZEHSSRJIONDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O/c22-15-5-4-12(10-14(15)21(23,24)25)17-7-6-16(26)19(29-17)31(13-2-1-3-13)20(32)30-18-11-27-8-9-28-18/h4-11,13H,1-3,26H2,(H,28,30,32).
What are the key properties of 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea?
1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea has a molecular weight of 462.86 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea is sourced from PubChem (CID 130437526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).