5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide

C21H18F2N4O2S — CID 44554973

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4[nH]ccc4n3)s2)c(F)c1
InChIInChI=1S/C21H18F2N4O2S/c1-21(2,29)10-7-12(22)18(13(23)8-10)16-9-11(19(24)28)20(30-16)27-17-4-3-14-15(26-17)5-6-25-14/h3-9,25,29H,1-2H3,(H2,24,28)(H,26,27)
InChIKeyHUTIGAPEHQEEFQ-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.64
Rot. Bonds5

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide (PubChem CID 44554973) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide
PubChem CID44554973
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4[nH]ccc4n3)s2)c(F)c1
InChIInChI=1S/C21H18F2N4O2S/c1-21(2,29)10-7-12(22)18(13(23)8-10)16-9-11(19(24)28)20(30-16)27-17-4-3-14-15(26-17)5-6-25-14/h3-9,25,29H,1-2H3,(H2,24,28)(H,26,27)
InChIKeyHUTIGAPEHQEEFQ-UHFFFAOYSA-N
XLogP4.64
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide (CID 44554973) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4[nH]ccc4n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide?
The InChIKey is HUTIGAPEHQEEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-21(2,29)10-7-12(22)18(13(23)8-10)16-9-11(19(24)28)20(30-16)27-17-4-3-14-15(26-17)5-6-25-14/h3-9,25,29H,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-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrrolo[3,2-b]pyridin-5-ylamino)thiophene-3-carboxamide is sourced from PubChem (CID 44554973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).