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

C24H24F2N4O3S — CID 44554461

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCC(C)N1Cc2nc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2C1=O
InChIInChI=1S/C24H24F2N4O3S/c1-11(2)30-10-17-13(23(30)32)5-6-19(28-17)29-22-14(21(27)31)9-18(34-22)20-15(25)7-12(8-16(20)26)24(3,4)33/h5-9,11,33H,10H2,1-4H3,(H2,27,31)(H,28,29)
InChIKeyGAKZTNGJDBOOQL-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.52
Rot. Bonds6

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (PubChem CID 44554461) has the molecular formula C24H24F2N4O3S and a molecular weight of 486.54 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6-propan-2-yl-7H-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-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
PubChem CID44554461
Molecular FormulaC24H24F2N4O3S
Molecular Weight486.54 g/mol
Exact Mass486.15
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCC(C)N1Cc2nc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2C1=O
InChIInChI=1S/C24H24F2N4O3S/c1-11(2)30-10-17-13(23(30)32)5-6-19(28-17)29-22-14(21(27)31)9-18(34-22)20-15(25)7-12(8-16(20)26)24(3,4)33/h5-9,11,33H,10H2,1-4H3,(H2,27,31)(H,28,29)
InChIKeyGAKZTNGJDBOOQL-UHFFFAOYSA-N
XLogP4.52
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-oxo-6-propan-2-yl-7H-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-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (CID 44554461) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6-propan-2-yl-7H-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-[(5-oxo-6-propan-2-yl-7H-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-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is CC(C)N1Cc2nc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2C1=O.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The InChIKey is GAKZTNGJDBOOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3S/c1-11(2)30-10-17-13(23(30)32)5-6-19(28-17)29-22-14(21(27)31)9-18(34-22)20-15(25)7-12(8-16(20)26)24(3,4)33/h5-9,11,33H,10H2,1-4H3,(H2,27,31)(H,28,29).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 4.52, 6 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-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 44554461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).