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

C24H27F2N3O4S — CID 25110598

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)COCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C24H27F2N3O4S/c1-23(2,31)12-33-11-14-6-5-7-19(28-14)29-22-15(21(27)30)10-18(34-22)20-16(25)8-13(9-17(20)26)24(3,4)32/h5-10,31-32H,11-12H2,1-4H3,(H2,27,30)(H,28,29)
InChIKeyHRQQSHKLURUDMQ-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.45
Rot. Bonds9

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25110598) has the molecular formula C24H27F2N3O4S and a molecular weight of 491.56 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25110598
Molecular FormulaC24H27F2N3O4S
Molecular Weight491.56 g/mol
Exact Mass491.17
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)COCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C24H27F2N3O4S/c1-23(2,31)12-33-11-14-6-5-7-19(28-14)29-22-15(21(27)30)10-18(34-22)20-16(25)8-13(9-17(20)26)24(3,4)32/h5-10,31-32H,11-12H2,1-4H3,(H2,27,30)(H,28,29)
InChIKeyHRQQSHKLURUDMQ-UHFFFAOYSA-N
XLogP4.45
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25110598) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)COCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is HRQQSHKLURUDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4S/c1-23(2,31)12-33-11-14-6-5-7-19(28-14)29-22-15(21(27)30)10-18(34-22)20-16(25)8-13(9-17(20)26)24(3,4)32/h5-10,31-32H,11-12H2,1-4H3,(H2,27,30)(H,28,29).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-hydroxy-2-methylpropoxy)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25110598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).