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

C27H17F5N4O — CID 45269539

IUPAC1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccc(F)c4)cc23)c1)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H17F5N4O/c28-19-5-1-3-15(9-19)17-11-21-22(14-34-25(21)33-13-17)16-4-2-6-20(10-16)35-26(37)36-24-8-7-18(12-23(24)29)27(30,31)32/h1-14H,(H,33,34)(H2,35,36,37)
InChIKeyXKYIYABBTWYNEZ-UHFFFAOYSA-N
MW508.45 g/mol
LogP7.84
Rot. Bonds4

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

1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 45269539) has the molecular formula C27H17F5N4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
PubChem CID45269539
Molecular FormulaC27H17F5N4O
Molecular Weight508.45 g/mol
Exact Mass508.13
IUPAC Name1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccc(F)c4)cc23)c1)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H17F5N4O/c28-19-5-1-3-15(9-19)17-11-21-22(14-34-25(21)33-13-17)16-4-2-6-20(10-16)35-26(37)36-24-8-7-18(12-23(24)29)27(30,31)32/h1-14H,(H,33,34)(H2,35,36,37)
InChIKeyXKYIYABBTWYNEZ-UHFFFAOYSA-N
XLogP7.84
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 45269539) is 1-[3-[5-(3-fluorophenyl)-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-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccc(F)c4)cc23)c1)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is XKYIYABBTWYNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5N4O/c28-19-5-1-3-15(9-19)17-11-21-22(14-34-25(21)33-13-17)16-4-2-6-20(10-16)35-26(37)36-24-8-7-18(12-23(24)29)27(30,31)32/h1-14H,(H,33,34)(H2,35,36,37).
What are the key properties of 1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 508.45 g/mol, XLogP of 7.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 45269539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).