1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C20H13F6N5OS — CID 71477609

About 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71477609) has the molecular formula C20H13F6N5OS and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 71477609
• Molecular Formula: C20H13F6N5OS
• Molecular Weight: 485.41 g/mol
• Exact Mass: 485.07
• IUPAC Name: 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)F)s2)cn1
• InChI: InChI=1S/C20H13F6N5OS/c21-12-2-3-13(14(22)7-12)19(32,9-31-10-28-29-30-31)20(25,26)17-6-1-11(8-27-17)15-4-5-16(33-15)18(23)24/h1-8,10,18,32H,9H2
• InChIKey: KSDACCFZEAYSKQ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71477609) is 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)F)s2)cn1.

What is the InChIKey of 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is KSDACCFZEAYSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5OS/c21-12-2-3-13(14(22)7-12)19(32,9-31-10-28-29-30-31)20(25,26)17-6-1-11(8-27-17)15-4-5-16(33-15)18(23)24/h1-8,10,18,32H,9H2.

What are the key properties of 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 485.41 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71477609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).