2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide

C23H20F5N5O3S — CID 70842603

About 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide (PubChem CID 70842603) has the molecular formula C23H20F5N5O3S and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide
• PubChem CID: 70842603
• Molecular Formula: C23H20F5N5O3S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.12
• IUPAC Name: 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide
• SMILES: Cc1nc(NC2=C(C(N)=O)CC(c3c(F)cc(C(C)(C)O)cc3F)S2)ccc1-c1nnc(C(F)(F)F)o1
• InChI: InChI=1S/C23H20F5N5O3S/c1-9-11(19-32-33-21(36-19)23(26,27)28)4-5-16(30-9)31-20-12(18(29)34)8-15(37-20)17-13(24)6-10(7-14(17)25)22(2,3)35/h4-7,15,35H,8H2,1-3H3,(H2,29,34)(H,30,31)
• InChIKey: VMRIJUHYOWFLTG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 127.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide?

The IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide (CID 70842603) is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide.

What is the SMILES notation for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide?

The canonical SMILES for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide is Cc1nc(NC2=C(C(N)=O)CC(c3c(F)cc(C(C)(C)O)cc3F)S2)ccc1-c1nnc(C(F)(F)F)o1.

What is the InChIKey of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide?

The InChIKey is VMRIJUHYOWFLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O3S/c1-9-11(19-32-33-21(36-19)23(26,27)28)4-5-16(30-9)31-20-12(18(29)34)8-15(37-20)17-13(24)6-10(7-14(17)25)22(2,3)35/h4-7,15,35H,8H2,1-3H3,(H2,29,34)(H,30,31).

What are the key properties of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide?

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide is sourced from PubChem (CID 70842603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).