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

C27H17ClF4N4O2 — CID 11398610

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

1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 11398610) has the molecular formula C27H17ClF4N4O2 and a molecular weight of 540.90 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 11398610
• Molecular Formula: C27H17ClF4N4O2
• Molecular Weight: 540.90 g/mol
• Exact Mass: 540.10
• IUPAC Name: 1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(-c2cccc(Cl)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
• InChI: InChI=1S/C27H17ClF4N4O2/c28-17-3-1-2-15(10-17)19-12-34-25(33)23-20(13-38-24(19)23)14-4-7-18(8-5-14)35-26(37)36-22-11-16(27(30,31)32)6-9-21(22)29/h1-13H,(H2,33,34)(H2,35,36,37)
• InChIKey: CXUVPVMNMZKERT-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 93.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.90
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 11398610) is 1-[4-[4-amino-7-(3-chlorophenyl)furo[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-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncc(-c2cccc(Cl)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.

What is the InChIKey of 1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is CXUVPVMNMZKERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF4N4O2/c28-17-3-1-2-15(10-17)19-12-34-25(33)23-20(13-38-24(19)23)14-4-7-18(8-5-14)35-26(37)36-22-11-16(27(30,31)32)6-9-21(22)29/h1-13H,(H2,33,34)(H2,35,36,37).

What are the key properties of 1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-7-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 540.90 g/mol, XLogP of 8.20, 4 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-(3-chlorophenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11398610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).