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

C21H15F3N4O — CID 146591541

IUPAC1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(-c3ccccc3)nc12
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)14-6-8-15(9-7-14)26-20(29)28-18-12-25-17-11-10-16(27-19(17)18)13-4-2-1-3-5-13/h1-12,25H,(H2,26,28,29)
InChIKeyWQDPEDPSICMNMS-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.89
Rot. Bonds3

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

1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146591541) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID146591541
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(-c3ccccc3)nc12
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)14-6-8-15(9-7-14)26-20(29)28-18-12-25-17-11-10-16(27-19(17)18)13-4-2-1-3-5-13/h1-12,25H,(H2,26,28,29)
InChIKeyWQDPEDPSICMNMS-UHFFFAOYSA-N
XLogP5.89
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 146591541) is 1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(-c3ccccc3)nc12.
What is the InChIKey of 1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WQDPEDPSICMNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-21(23,24)14-6-8-15(9-7-14)26-20(29)28-18-12-25-17-11-10-16(27-19(17)18)13-4-2-1-3-5-13/h1-12,25H,(H2,26,28,29).
What are the key properties of 1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 396.37 g/mol, XLogP of 5.89, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146591541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).