2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol

C31H25F4N3OS — CID 143971457

About 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol

2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol (PubChem CID 143971457) has the molecular formula C31H25F4N3OS and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol.

Molecular Properties

• Compound Name: 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol
• PubChem CID: 143971457
• Molecular Formula: C31H25F4N3OS
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.17
• IUPAC Name: 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol
• SMILES: CC1=C(c2ccc(-c3ccc(C(F)(F)F)nc3)s2)C2(CC2)N(CCc2ccccc2)C(c2cccc(F)c2O)=N1
• InChI: InChI=1S/C31H25F4N3OS/c1-19-27(25-12-11-24(40-25)21-10-13-26(36-18-21)31(33,34)35)30(15-16-30)38(17-14-20-6-3-2-4-7-20)29(37-19)22-8-5-9-23(32)28(22)39/h2-13,18,39H,14-17H2,1H3
• InChIKey: AEJCRPQMJLWJOG-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol?

The IUPAC name of 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol (CID 143971457) is 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol.

What is the SMILES notation for 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol?

The canonical SMILES for 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol is CC1=C(c2ccc(-c3ccc(C(F)(F)F)nc3)s2)C2(CC2)N(CCc2ccccc2)C(c2cccc(F)c2O)=N1.

What is the InChIKey of 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol?

The InChIKey is AEJCRPQMJLWJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N3OS/c1-19-27(25-12-11-24(40-25)21-10-13-26(36-18-21)31(33,34)35)30(15-16-30)38(17-14-20-6-3-2-4-7-20)29(37-19)22-8-5-9-23(32)28(22)39/h2-13,18,39H,14-17H2,1H3.

What are the key properties of 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol?

2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol has a molecular weight of 563.62 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol is sourced from PubChem (CID 143971457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).