1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C21H14F4N4O2 — CID 11235756

IUPAC1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1nccc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C21H14F4N4O2/c22-15-6-3-12(21(23,24)25)9-16(15)29-20(30)28-13-4-1-11(2-5-13)14-10-31-17-7-8-27-19(26)18(14)17/h1-10H,(H2,26,27)(H2,28,29,30)
InChIKeyQPIYLNNQROXVDD-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.88
Rot. Bonds3

About 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 11235756) has the molecular formula C21H14F4N4O2 and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID11235756
Molecular FormulaC21H14F4N4O2
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC Name1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1nccc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C21H14F4N4O2/c22-15-6-3-12(21(23,24)25)9-16(15)29-20(30)28-13-4-1-11(2-5-13)14-10-31-17-7-8-27-19(26)18(14)17/h1-10H,(H2,26,27)(H2,28,29,30)
InChIKeyQPIYLNNQROXVDD-UHFFFAOYSA-N
XLogP5.88
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 11235756) is 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1nccc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.
What is the InChIKey of 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QPIYLNNQROXVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O2/c22-15-6-3-12(21(23,24)25)9-16(15)29-20(30)28-13-4-1-11(2-5-13)14-10-31-17-7-8-27-19(26)18(14)17/h1-10H,(H2,26,27)(H2,28,29,30).
What are the key properties of 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 430.36 g/mol, XLogP of 5.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11235756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).