1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C18H17F3N4O — CID 53144596

IUPAC1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCn1cc(CCNC(=O)Nc2ccccc2C(F)(F)F)c2cccnc21
InChIInChI=1S/C18H17F3N4O/c1-25-11-12(13-5-4-9-22-16(13)25)8-10-23-17(26)24-15-7-3-2-6-14(15)18(19,20)21/h2-7,9,11H,8,10H2,1H3,(H2,23,24,26)
InChIKeyVNVYUTMYTKQKJK-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.96
Rot. Bonds4

About 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 53144596) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID53144596
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCn1cc(CCNC(=O)Nc2ccccc2C(F)(F)F)c2cccnc21
InChIInChI=1S/C18H17F3N4O/c1-25-11-12(13-5-4-9-22-16(13)25)8-10-23-17(26)24-15-7-3-2-6-14(15)18(19,20)21/h2-7,9,11H,8,10H2,1H3,(H2,23,24,26)
InChIKeyVNVYUTMYTKQKJK-UHFFFAOYSA-N
XLogP3.96
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-3-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea
CID 53144575
N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]thiophene-2-carboxamide
CID 53145071
N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 53145112
N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]but-2-ynamide
CID 146108760
2-ethoxy-N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]benzamide
CID 53145002
1-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-(3-fluoro-2-methylphenyl)urea
CID 53144570
1-(2-chlorophenyl)-3-[2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea
CID 53144645
2-(2-chloro-4-methoxyphenyl)-N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]acetamide
CID 53145052
N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]ethanesulfonamide
CID 53144756
1-[(2-pyridin-4-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 91816064
1-[(2R)-butan-2-yl]-3-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea
CID 95095604
1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
CID 53019866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 53144596) is 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is Cn1cc(CCNC(=O)Nc2ccccc2C(F)(F)F)c2cccnc21.
What is the InChIKey of 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VNVYUTMYTKQKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-25-11-12(13-5-4-9-22-16(13)25)8-10-23-17(26)24-15-7-3-2-6-14(15)18(19,20)21/h2-7,9,11H,8,10H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 362.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 53144596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).