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

C27H19F4N5O — CID 45266936

IUPAC1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESNc1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)c1
InChIInChI=1S/C27H19F4N5O/c28-23-12-18(27(29,30)31)7-8-24(23)36-26(37)35-20-6-2-4-16(10-20)22-14-34-25-21(22)11-17(13-33-25)15-3-1-5-19(32)9-15/h1-14H,32H2,(H,33,34)(H2,35,36,37)
InChIKeyJOMWSHSKTIDLKD-UHFFFAOYSA-N
MW505.48 g/mol
LogP7.28
Rot. Bonds4

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

1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 45266936) has the molecular formula C27H19F4N5O and a molecular weight of 505.48 g/mol. Its IUPAC name is 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
PubChem CID45266936
Molecular FormulaC27H19F4N5O
Molecular Weight505.48 g/mol
Exact Mass505.15
IUPAC Name1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESNc1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)c1
InChIInChI=1S/C27H19F4N5O/c28-23-12-18(27(29,30)31)7-8-24(23)36-26(37)35-20-6-2-4-16(10-20)22-14-34-25-21(22)11-17(13-33-25)15-3-1-5-19(32)9-15/h1-14H,32H2,(H,33,34)(H2,35,36,37)
InChIKeyJOMWSHSKTIDLKD-UHFFFAOYSA-N
XLogP7.28
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 45266936) is 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is Nc1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)c1.
What is the InChIKey of 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is JOMWSHSKTIDLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O/c28-23-12-18(27(29,30)31)7-8-24(23)36-26(37)35-20-6-2-4-16(10-20)22-14-34-25-21(22)11-17(13-33-25)15-3-1-5-19(32)9-15/h1-14H,32H2,(H,33,34)(H2,35,36,37).
What are the key properties of 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 505.48 g/mol, XLogP of 7.28, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 45266936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).