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

C23H26F2N4O2S — CID 59525704

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1CN(C)C
InChIInChI=1S/C23H26F2N4O2S/c1-12-13(11-29(4)5)6-7-19(27-12)28-22-15(21(26)30)10-18(32-22)20-16(24)8-14(9-17(20)25)23(2,3)31/h6-10,31H,11H2,1-5H3,(H2,26,30)(H,27,28)
InChIKeyFQOFMYVWQLPAPK-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.53
Rot. Bonds7

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525704) has the molecular formula C23H26F2N4O2S and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525704
Molecular FormulaC23H26F2N4O2S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1CN(C)C
InChIInChI=1S/C23H26F2N4O2S/c1-12-13(11-29(4)5)6-7-19(27-12)28-22-15(21(26)30)10-18(32-22)20-16(24)8-14(9-17(20)25)23(2,3)31/h6-10,31H,11H2,1-5H3,(H2,26,30)(H,27,28)
InChIKeyFQOFMYVWQLPAPK-UHFFFAOYSA-N
XLogP4.53
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525704) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide is Cc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1CN(C)C.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is FQOFMYVWQLPAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2S/c1-12-13(11-29(4)5)6-7-19(27-12)28-22-15(21(26)30)10-18(32-22)20-16(24)8-14(9-17(20)25)23(2,3)31/h6-10,31H,11H2,1-5H3,(H2,26,30)(H,27,28).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).