1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea

C11H11F3N4O — CID 169097700

IUPAC1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea
SMILESCN(C)C(=O)Nc1cc2[nH]c(C(F)(F)F)cc2cn1
InChIInChI=1S/C11H11F3N4O/c1-18(2)10(19)17-9-4-7-6(5-15-9)3-8(16-7)11(12,13)14/h3-5,16H,1-2H3,(H,15,17,19)
InChIKeyPMOWDTDIHDCLAZ-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.68
Rot. Bonds1

About 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea

1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea (PubChem CID 169097700) has the molecular formula C11H11F3N4O and a molecular weight of 272.23 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea
PubChem CID169097700
Molecular FormulaC11H11F3N4O
Molecular Weight272.23 g/mol
Exact Mass272.09
IUPAC Name1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea
SMILESCN(C)C(=O)Nc1cc2[nH]c(C(F)(F)F)cc2cn1
InChIInChI=1S/C11H11F3N4O/c1-18(2)10(19)17-9-4-7-6(5-15-9)3-8(16-7)11(12,13)14/h3-5,16H,1-2H3,(H,15,17,19)
InChIKeyPMOWDTDIHDCLAZ-UHFFFAOYSA-N
XLogP2.68
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea (CID 169097700) is 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea is CN(C)C(=O)Nc1cc2[nH]c(C(F)(F)F)cc2cn1.
What is the InChIKey of 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea?
The InChIKey is PMOWDTDIHDCLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O/c1-18(2)10(19)17-9-4-7-6(5-15-9)3-8(16-7)11(12,13)14/h3-5,16H,1-2H3,(H,15,17,19).
What are the key properties of 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea?
1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea has a molecular weight of 272.23 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]urea is sourced from PubChem (CID 169097700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).