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

C25H27F2N5O3S — CID 44554282

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide
SMILESCN(C)CCN1Cc2nc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2C1=O
InChIInChI=1S/C25H27F2N5O3S/c1-25(2,35)13-9-16(26)21(17(27)10-13)19-11-15(22(28)33)23(36-19)30-20-6-5-14-18(29-20)12-32(24(14)34)8-7-31(3)4/h5-6,9-11,35H,7-8,12H2,1-4H3,(H2,28,33)(H,29,30)
InChIKeyRBVJUSIJSSINOG-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.68
Rot. Bonds8

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 44554282) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(dimethylamino)ethyl]-5-oxo-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-[[6-[2-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide
PubChem CID44554282
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide
SMILESCN(C)CCN1Cc2nc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2C1=O
InChIInChI=1S/C25H27F2N5O3S/c1-25(2,35)13-9-16(26)21(17(27)10-13)19-11-15(22(28)33)23(36-19)30-20-6-5-14-18(29-20)12-32(24(14)34)8-7-31(3)4/h5-6,9-11,35H,7-8,12H2,1-4H3,(H2,28,33)(H,29,30)
InChIKeyRBVJUSIJSSINOG-UHFFFAOYSA-N
XLogP3.68
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(dimethylamino)ethyl]-5-oxo-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-[[6-[2-(dimethylamino)ethyl]-5-oxo-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-[[6-[2-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide (CID 44554282) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(dimethylamino)ethyl]-5-oxo-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-[[6-[2-(dimethylamino)ethyl]-5-oxo-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-[[6-[2-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide is CN(C)CCN1Cc2nc(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-[[6-[2-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide?
The InChIKey is RBVJUSIJSSINOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-25(2,35)13-9-16(26)21(17(27)10-13)19-11-15(22(28)33)23(36-19)30-20-6-5-14-18(29-20)12-32(24(14)34)8-7-31(3)4/h5-6,9-11,35H,7-8,12H2,1-4H3,(H2,28,33)(H,29,30).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 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-(dimethylamino)ethyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 44554282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).