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

C20H17F2N5O2S — CID 44554972

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4[nH]ncc4n3)s2)c(F)c1
InChIInChI=1S/C20H17F2N5O2S/c1-20(2,29)9-5-11(21)17(12(22)6-9)15-7-10(18(23)28)19(30-15)26-16-4-3-13-14(25-16)8-24-27-13/h3-8,29H,1-2H3,(H2,23,28)(H,24,27)(H,25,26)
InChIKeyXHTRZWRKFIHNSD-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.03
Rot. Bonds5

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide (PubChem CID 44554972) has the molecular formula C20H17F2N5O2S and a molecular weight of 429.45 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide
PubChem CID44554972
Molecular FormulaC20H17F2N5O2S
Molecular Weight429.45 g/mol
Exact Mass429.11
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4[nH]ncc4n3)s2)c(F)c1
InChIInChI=1S/C20H17F2N5O2S/c1-20(2,29)9-5-11(21)17(12(22)6-9)15-7-10(18(23)28)19(30-15)26-16-4-3-13-14(25-16)8-24-27-13/h3-8,29H,1-2H3,(H2,23,28)(H,24,27)(H,25,26)
InChIKeyXHTRZWRKFIHNSD-UHFFFAOYSA-N
XLogP4.03
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide (CID 44554972) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-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-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4[nH]ncc4n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide?
The InChIKey is XHTRZWRKFIHNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2S/c1-20(2,29)9-5-11(21)17(12(22)6-9)15-7-10(18(23)28)19(30-15)26-16-4-3-13-14(25-16)8-24-27-13/h3-8,29H,1-2H3,(H2,23,28)(H,24,27)(H,25,26).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 4.03, 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-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)thiophene-3-carboxamide is sourced from PubChem (CID 44554972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).