1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea

C18H13F3N4O — CID 153389341

IUPAC1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C18H13F3N4O/c1-2-3-11-8-14-15(10-23-16(14)22-9-11)25-17(26)24-13-6-4-12(5-7-13)18(19,20)21/h4-10H,1H3,(H,22,23)(H2,24,25,26)
InChIKeyPOXMSOCIRWWVBR-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.60
Rot. Bonds2

About 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 153389341) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID153389341
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C18H13F3N4O/c1-2-3-11-8-14-15(10-23-16(14)22-9-11)25-17(26)24-13-6-4-12(5-7-13)18(19,20)21/h4-10H,1H3,(H,22,23)(H2,24,25,26)
InChIKeyPOXMSOCIRWWVBR-UHFFFAOYSA-N
XLogP4.60
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642784
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 146642431
1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642044
N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 167467575
1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146641881
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146641873
ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite
CID 153389321
1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720600
1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720568
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
methyl 2-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetate
CID 146642042

Frequently Asked Questions

What is the IUPAC name of 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 153389341) is 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea is CC#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is POXMSOCIRWWVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c1-2-3-11-8-14-15(10-23-16(14)22-9-11)25-17(26)24-13-6-4-12(5-7-13)18(19,20)21/h4-10H,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 358.32 g/mol, XLogP of 4.60, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 153389341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).