1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea

C26H14ClF5N6O2 — CID 89445278

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea (PubChem CID 89445278) has the molecular formula C26H14ClF5N6O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea
• PubChem CID: 89445278
• Molecular Formula: C26H14ClF5N6O2
• Molecular Weight: 572.88 g/mol
• Exact Mass: 572.08
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea
• SMILES: O=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H14ClF5N6O2/c27-18-3-2-14(7-17(18)26(30,31)32)36-25(40)37-15-6-16(23(29)19(28)8-15)24(39)12-1-4-20-21(5-12)38-22(11-33-20)13-9-34-35-10-13/h1-11H,(H,34,35)(H2,36,37,40)
• InChIKey: FIZDNJKBOJBMCF-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea (CID 89445278) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea is O=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea?

The InChIKey is FIZDNJKBOJBMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF5N6O2/c27-18-3-2-14(7-17(18)26(30,31)32)36-25(40)37-15-6-16(23(29)19(28)8-15)24(39)12-1-4-20-21(5-12)38-22(11-33-20)13-9-34-35-10-13/h1-11H,(H,34,35)(H2,36,37,40).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea has a molecular weight of 572.88 g/mol, XLogP of 6.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]urea is sourced from PubChem (CID 89445278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).