5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide

C22H20F2N4O3S — CID 44554635

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCN1Cc2ccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)nc2C1=O
InChIInChI=1S/C22H20F2N4O3S/c1-22(2,31)11-6-13(23)17(14(24)7-11)15-8-12(19(25)29)20(32-15)27-16-5-4-10-9-28(3)21(30)18(10)26-16/h4-8,31H,9H2,1-3H3,(H2,25,29)(H,26,27)
InChIKeyUTAOGSLDIOSICV-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.74
Rot. Bonds5

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (PubChem CID 44554635) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
PubChem CID44554635
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCN1Cc2ccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)nc2C1=O
InChIInChI=1S/C22H20F2N4O3S/c1-22(2,31)11-6-13(23)17(14(24)7-11)15-8-12(19(25)29)20(32-15)27-16-5-4-10-9-28(3)21(30)18(10)26-16/h4-8,31H,9H2,1-3H3,(H2,25,29)(H,26,27)
InChIKeyUTAOGSLDIOSICV-UHFFFAOYSA-N
XLogP3.74
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({6-[(2-hydroxy-2-methylpropoxy)methyl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 25110598
5-[4-(2-Hydroxypropan-2-yl)phenyl]-2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25124143
5-[2,6-Difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123163
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-phenyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123166
6-({3-(Aminocarbonyl)-5-[2-fluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-thienyl}amino)pyridine-2-carboxylic acid
CID 25123167
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25123484
5-(2-Fluoro-4-(1-hydroxy-1-methylethyl)phenyl)-2-((6-(hydroxymethyl)-2-pyridinyl)amino)-3-thiophenecarboxamide
CID 25123485
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(2-hydroxy-1,2-dimethylpropyl)amino]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123488
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(3S)-3-methylmorpholin-4-yl]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123815
2-[[6-(Pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-5-(2,4,6-trifluorophenyl)thiophene-3-carboxamide
CID 25124141
5-[2-Fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125153
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125831

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (CID 44554635) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is CN1Cc2ccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)nc2C1=O.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The InChIKey is UTAOGSLDIOSICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-22(2,31)11-6-13(23)17(14(24)7-11)15-8-12(19(25)29)20(32-15)27-16-5-4-10-9-28(3)21(30)18(10)26-16/h4-8,31H,9H2,1-3H3,(H2,25,29)(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 3.74, 5 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-[(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 44554635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).