(2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane

C46H35F13N10O4 — CID 157198088

About (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane

(2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane (PubChem CID 157198088) has the molecular formula C46H35F13N10O4 and a molecular weight of 1038.83 g/mol. Its IUPAC name is (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane.

Molecular Properties

• Compound Name: (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane
• PubChem CID: 157198088
• Molecular Formula: C46H35F13N10O4
• Molecular Weight: 1038.83 g/mol
• Exact Mass: 1038.26
• IUPAC Name: (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane
• SMILES: C.CC(F)(F)Oc1ccc(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C23H17F6N5O2.C22H14F7N5O2.CH4/c1-21(26,27)36-17-6-2-14(3-7-17)15-4-9-20(30-11-15)23(28,29)22(35,12-34-13-31-32-33-34)18-8-5-16(24)10-19(18)25;23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29;/h2-11,13,35H,12H2,1H3;1-10,12,35H,11H2;1H4/t22-;20-;/m10./s1
• InChIKey: AQMBPLFXNIHZTI-HTHMHPFSSA-N
• XLogP: 9.91
• TPSA: 171.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.83
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane?

The IUPAC name of (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane (CID 157198088) is (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane.

What is the SMILES notation for (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane?

The canonical SMILES for (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane is C.CC(F)(F)Oc1ccc(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.

What is the InChIKey of (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane?

The InChIKey is AQMBPLFXNIHZTI-HTHMHPFSSA-N. The full InChI is InChI=1S/C23H17F6N5O2.C22H14F7N5O2.CH4/c1-21(26,27)36-17-6-2-14(3-7-17)15-4-9-20(30-11-15)23(28,29)22(35,12-34-13-31-32-33-34)18-8-5-16(24)10-19(18)25;23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29;/h2-11,13,35H,12H2,1H3;1-10,12,35H,11H2;1H4/t22-;20-;/m10./s1.

What are the key properties of (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane?

(2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane has a molecular weight of 1038.83 g/mol, XLogP of 9.91, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;methane is sourced from PubChem (CID 157198088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).