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

C21H18F2N4O3S — CID 137018901

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4c(O)[nH]cc4n3)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/h3-8,25,29-30H,1-2H3,(H2,24,28)(H,26,27)
InChIKeyOXGKFIBSRGVXAP-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.35
Rot. Bonds5

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (PubChem CID 137018901) 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-hydroxy-6H-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-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
PubChem CID137018901
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4c(O)[nH]cc4n3)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/h3-8,25,29-30H,1-2H3,(H2,24,28)(H,26,27)
InChIKeyOXGKFIBSRGVXAP-UHFFFAOYSA-N
XLogP4.35
TPSA124.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126164
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126500
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126826
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]thiophene-3-carboxamide
CID 44554808
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]thiophene-3-carboxamide
CID 44554809
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide
CID 44554972
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide
CID 44554973
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methoxypyrido[3,2-d]pyrimidin-6-yl)amino]thiophene-3-carboxamide
CID 44554974
N-[2-(4-fluoro-3-hydroxyphenyl)ethyl]-2-thiophen-3-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766679
N-[2-(4-fluoro-3-hydroxyphenyl)ethyl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766696
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({5-[1-(2-hydroxyethyl)-1H-1,2,3-triazol-4-yl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 59525583
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({6-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 59525600

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-hydroxy-6H-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-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (CID 137018901) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-hydroxy-6H-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-hydroxy-6H-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-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4c(O)[nH]cc4n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The InChIKey is OXGKFIBSRGVXAP-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/h3-8,25,29-30H,1-2H3,(H2,24,28)(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 5 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-hydroxy-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 137018901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).