4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide

C26H27F2N7O2 — CID 127050520

IUPAC4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide
SMILESCCc1cnc(N2CCC(n3ncc4cc(-c5cc(F)c(C(=O)NCCO)cc5F)ncc43)CC2)nc1
InChIInChI=1S/C26H27F2N7O2/c1-2-16-12-31-26(32-13-16)34-6-3-18(4-7-34)35-24-15-30-23(9-17(24)14-33-35)19-10-22(28)20(11-21(19)27)25(37)29-5-8-36/h9-15,18,36H,2-8H2,1H3,(H,29,37)
InChIKeyWPDWJHNPVLRNCW-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.29
Rot. Bonds7

About 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide

4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide (PubChem CID 127050520) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide
PubChem CID127050520
Molecular FormulaC26H27F2N7O2
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Name4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide
SMILESCCc1cnc(N2CCC(n3ncc4cc(-c5cc(F)c(C(=O)NCCO)cc5F)ncc43)CC2)nc1
InChIInChI=1S/C26H27F2N7O2/c1-2-16-12-31-26(32-13-16)34-6-3-18(4-7-34)35-24-15-30-23(9-17(24)14-33-35)19-10-22(28)20(11-21(19)27)25(37)29-5-8-36/h9-15,18,36H,2-8H2,1H3,(H,29,37)
InChIKeyWPDWJHNPVLRNCW-UHFFFAOYSA-N
XLogP3.29
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide (CID 127050520) is 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide is CCc1cnc(N2CCC(n3ncc4cc(-c5cc(F)c(C(=O)NCCO)cc5F)ncc43)CC2)nc1.
What is the InChIKey of 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide?
The InChIKey is WPDWJHNPVLRNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-2-16-12-31-26(32-13-16)34-6-3-18(4-7-34)35-24-15-30-23(9-17(24)14-33-35)19-10-22(28)20(11-21(19)27)25(37)29-5-8-36/h9-15,18,36H,2-8H2,1H3,(H,29,37).
What are the key properties of 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide?
4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide has a molecular weight of 507.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-c]pyridin-5-yl]-2,5-difluoro-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 127050520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).