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

C22H21FN4O3S — CID 44554285

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCN1Cc2nc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2C1=O
InChIInChI=1S/C22H21FN4O3S/c1-22(2,30)11-4-5-12(15(23)8-11)17-9-14(19(24)28)20(31-17)26-18-7-6-13-16(25-18)10-27(3)21(13)29/h4-9,30H,10H2,1-3H3,(H2,24,28)(H,25,26)
InChIKeyKGJFGYYCYFYIRG-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.60
Rot. Bonds5

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

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (PubChem CID 44554285) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
PubChem CID44554285
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCN1Cc2nc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2C1=O
InChIInChI=1S/C22H21FN4O3S/c1-22(2,30)11-4-5-12(15(23)8-11)17-9-14(19(24)28)20(31-17)26-18-7-6-13-16(25-18)10-27(3)21(13)29/h4-9,30H,10H2,1-3H3,(H2,24,28)(H,25,26)
InChIKeyKGJFGYYCYFYIRG-UHFFFAOYSA-N
XLogP3.60
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (CID 44554285) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is CN1Cc2nc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2C1=O.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The InChIKey is KGJFGYYCYFYIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-22(2,30)11-4-5-12(15(23)8-11)17-9-14(19(24)28)20(31-17)26-18-7-6-13-16(25-18)10-27(3)21(13)29/h4-9,30H,10H2,1-3H3,(H2,24,28)(H,25,26).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 44554285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).