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

C21H18F2N4O3S — CID 44554283

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4c(n3)CNC4=O)s2)c(F)c1
InChIInChI=1S/C21H18F2N4O3S/c1-21(2,30)9-5-12(22)17(13(23)6-9)15-7-11(18(24)28)20(31-15)27-16-4-3-10-14(26-16)8-25-19(10)29/h3-7,30H,8H2,1-2H3,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyJQKVCRYBXJFSTH-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.40
Rot. Bonds5

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (PubChem CID 44554283) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6,7-dihydropyrrolo[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-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
PubChem CID44554283
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4c(n3)CNC4=O)s2)c(F)c1
InChIInChI=1S/C21H18F2N4O3S/c1-21(2,30)9-5-12(22)17(13(23)6-9)15-7-11(18(24)28)20(31-15)27-16-4-3-10-14(26-16)8-25-19(10)29/h3-7,30H,8H2,1-2H3,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyJQKVCRYBXJFSTH-UHFFFAOYSA-N
XLogP3.40
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6,7-dihydropyrrolo[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-6,7-dihydropyrrolo[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-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (CID 44554283) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6,7-dihydropyrrolo[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-6,7-dihydropyrrolo[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-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4c(n3)CNC4=O)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The InChIKey is JQKVCRYBXJFSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-21(2,30)9-5-12(22)17(13(23)6-9)15-7-11(18(24)28)20(31-15)27-16-4-3-10-14(26-16)8-25-19(10)29/h3-7,30H,8H2,1-2H3,(H2,24,28)(H,25,29)(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 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-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 44554283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).