1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol

C20H15F6N5OS — CID 123819664

About 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol

1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol (PubChem CID 123819664) has the molecular formula C20H15F6N5OS and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol
• PubChem CID: 123819664
• Molecular Formula: C20H15F6N5OS
• Molecular Weight: 487.43 g/mol
• Exact Mass: 487.09
• IUPAC Name: 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol
• SMILES: OC(CN1CN=NN1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)F)s2)cn1
• InChI: InChI=1S/C20H15F6N5OS/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/h1-8,18,32H,9-10H2,(H,28,30)
• InChIKey: ODTGIRGDBJMSJM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.43
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol?

The IUPAC name of 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol (CID 123819664) is 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol.

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

The canonical SMILES for 1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol is OC(CN1CN=NN1)(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)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol?

The InChIKey is ODTGIRGDBJMSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5OS/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/h1-8,18,32H,9-10H2,(H,28,30).

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

1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol has a molecular weight of 487.43 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 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)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol is sourced from PubChem (CID 123819664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).