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

C23H18F5N5O3S — CID 59525965

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1-c1nnc(C(F)(F)F)o1
InChIInChI=1S/C23H18F5N5O3S/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/h4-8,35H,1-3H3,(H2,29,34)(H,30,31)
InChIKeyZQAXJOSDPVAKHA-UHFFFAOYSA-N
MW539.49 g/mol
LogP5.54
Rot. Bonds6

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525965) has the molecular formula C23H18F5N5O3S and a molecular weight of 539.49 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525965
Molecular FormulaC23H18F5N5O3S
Molecular Weight539.49 g/mol
Exact Mass539.11
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1-c1nnc(C(F)(F)F)o1
InChIInChI=1S/C23H18F5N5O3S/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/h4-8,35H,1-3H3,(H2,29,34)(H,30,31)
InChIKeyZQAXJOSDPVAKHA-UHFFFAOYSA-N
XLogP5.54
TPSA127.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525965) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1-c1nnc(C(F)(F)F)o1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is ZQAXJOSDPVAKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O3S/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/h4-8,35H,1-3H3,(H2,29,34)(H,30,31).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).