1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C21H13BrF4N4O2 — CID 11752552

IUPAC1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Br)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C21H13BrF4N4O2/c22-14-8-28-19(27)17-13(9-32-18(14)17)10-1-4-12(5-2-10)29-20(31)30-16-7-11(21(24,25)26)3-6-15(16)23/h1-9H,(H2,27,28)(H2,29,30,31)
InChIKeyFQXCYZBSRCXMRM-UHFFFAOYSA-N
MW509.26 g/mol
LogP6.64
Rot. Bonds3

About 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 11752552) has the molecular formula C21H13BrF4N4O2 and a molecular weight of 509.26 g/mol. Its IUPAC name is 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID11752552
Molecular FormulaC21H13BrF4N4O2
Molecular Weight509.26 g/mol
Exact Mass508.02
IUPAC Name1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Br)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C21H13BrF4N4O2/c22-14-8-28-19(27)17-13(9-32-18(14)17)10-1-4-12(5-2-10)29-20(31)30-16-7-11(21(24,25)26)3-6-15(16)23/h1-9H,(H2,27,28)(H2,29,30,31)
InChIKeyFQXCYZBSRCXMRM-UHFFFAOYSA-N
XLogP6.64
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.26
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 11752552) is 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncc(Br)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.
What is the InChIKey of 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FQXCYZBSRCXMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF4N4O2/c22-14-8-28-19(27)17-13(9-32-18(14)17)10-1-4-12(5-2-10)29-20(31)30-16-7-11(21(24,25)26)3-6-15(16)23/h1-9H,(H2,27,28)(H2,29,30,31).
What are the key properties of 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 509.26 g/mol, XLogP of 6.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-bromofuro[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11752552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).