4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile

C27H20ClF5N6O4 — CID 168949627

About 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile

4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile (PubChem CID 168949627) has the molecular formula C27H20ClF5N6O4 and a molecular weight of 622.94 g/mol. Its IUPAC name is 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile
• PubChem CID: 168949627
• Molecular Formula: C27H20ClF5N6O4
• Molecular Weight: 622.94 g/mol
• Exact Mass: 622.12
• IUPAC Name: 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile
• SMILES: Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4ccc(C#N)c(F)c4F)cn3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
• InChI: InChI=1S/C27H20ClF5N6O4/c1-11-36-26(39(37-11)17-6-14(28)3-5-16(17)27(31,32)33)25-22(41)21(24-23(43-25)18(40)10-42-24)38-9-13(8-35-38)15-4-2-12(7-34)19(29)20(15)30/h2-6,8-9,18,21-25,40-41H,10H2,1H3/t18?,21?,22?,23?,24-,25-/m1/s1
• InChIKey: JFFMPWCSZXMDFH-FGIBCFBGSA-N
• XLogP: 4.06
• TPSA: 131.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.94
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile?

The IUPAC name of 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile (CID 168949627) is 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile.

What is the SMILES notation for 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile?

The canonical SMILES for 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4ccc(C#N)c(F)c4F)cn3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.

What is the InChIKey of 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile?

The InChIKey is JFFMPWCSZXMDFH-FGIBCFBGSA-N. The full InChI is InChI=1S/C27H20ClF5N6O4/c1-11-36-26(39(37-11)17-6-14(28)3-5-16(17)27(31,32)33)25-22(41)21(24-23(43-25)18(40)10-42-24)38-9-13(8-35-38)15-4-2-12(7-34)19(29)20(15)30/h2-6,8-9,18,21-25,40-41H,10H2,1H3/t18?,21?,22?,23?,24-,25-/m1/s1.

What are the key properties of 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile?

4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile has a molecular weight of 622.94 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]pyrazol-4-yl]-2,3-difluorobenzonitrile is sourced from PubChem (CID 168949627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).