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

C27H17F4N5O2 — CID 58086728

IUPAC1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C27H17F4N5O2/c28-23-21(27(29,30)31)7-2-8-22(23)36-26(38)35-18-6-1-4-15(10-18)24(37)20-14-34-25-19(20)11-17(13-33-25)16-5-3-9-32-12-16/h1-14H,(H,33,34)(H2,35,36,38)
InChIKeyUSOZZLLGCCVOCS-UHFFFAOYSA-N
MW519.46 g/mol
LogP6.66
Rot. Bonds5

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

1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (PubChem CID 58086728) has the molecular formula C27H17F4N5O2 and a molecular weight of 519.46 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
PubChem CID58086728
Molecular FormulaC27H17F4N5O2
Molecular Weight519.46 g/mol
Exact Mass519.13
IUPAC Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C27H17F4N5O2/c28-23-21(27(29,30)31)7-2-8-22(23)36-26(38)35-18-6-1-4-15(10-18)24(37)20-14-34-25-19(20)11-17(13-33-25)16-5-3-9-32-12-16/h1-14H,(H,33,34)(H2,35,36,38)
InChIKeyUSOZZLLGCCVOCS-UHFFFAOYSA-N
XLogP6.66
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (CID 58086728) is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The InChIKey is USOZZLLGCCVOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N5O2/c28-23-21(27(29,30)31)7-2-8-22(23)36-26(38)35-18-6-1-4-15(10-18)24(37)20-14-34-25-19(20)11-17(13-33-25)16-5-3-9-32-12-16/h1-14H,(H,33,34)(H2,35,36,38).
What are the key properties of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea has a molecular weight of 519.46 g/mol, XLogP of 6.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is sourced from PubChem (CID 58086728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).