1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C25H24F3N5O — CID 146641873

IUPAC1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(c1ccc(-c2ccnc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c23)cc1)N(C)C
InChIInChI=1S/C25H24F3N5O/c1-15(33(2)3)16-4-6-17(7-5-16)20-12-13-29-23-22(20)21(14-30-23)32-24(34)31-19-10-8-18(9-11-19)25(26,27)28/h4-15H,1-3H3,(H,29,30)(H2,31,32,34)
InChIKeyDIEHQBPYRUYHNW-UHFFFAOYSA-N
MW467.50 g/mol
LogP6.52
Rot. Bonds5

About 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146641873) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID146641873
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(c1ccc(-c2ccnc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c23)cc1)N(C)C
InChIInChI=1S/C25H24F3N5O/c1-15(33(2)3)16-4-6-17(7-5-16)20-12-13-29-23-22(20)21(14-30-23)32-24(34)31-19-10-8-18(9-11-19)25(26,27)28/h4-15H,1-3H3,(H,29,30)(H2,31,32,34)
InChIKeyDIEHQBPYRUYHNW-UHFFFAOYSA-N
XLogP6.52
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetate
CID 146642042
1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146641881
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118535078
N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 24896714
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642044
1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 153389341
1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 175029449
3-(3-formamido-1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide;N-methyl-4-(trifluoromethyl)aniline
CID 153389428
2-(dimethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 17496516

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 146641873) is 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC(c1ccc(-c2ccnc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c23)cc1)N(C)C.
What is the InChIKey of 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DIEHQBPYRUYHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O/c1-15(33(2)3)16-4-6-17(7-5-16)20-12-13-29-23-22(20)21(14-30-23)32-24(34)31-19-10-8-18(9-11-19)25(26,27)28/h4-15H,1-3H3,(H,29,30)(H2,31,32,34).
What are the key properties of 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 467.50 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146641873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).