3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol

C23H21F2N5O — CID 137276839

IUPAC3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol
SMILESCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc(O)cc5F)cc34)cc2)CC1
InChIInChI=1S/C23H21F2N5O/c1-29-6-8-30(9-7-29)15-4-2-14(3-5-15)23-17-12-20(26-13-21(17)27-28-23)22-18(24)10-16(31)11-19(22)25/h2-5,10-13,31H,6-9H2,1H3,(H,27,28)
InChIKeyNCPUHDFCIXCXPF-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.03
Rot. Bonds3

About 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol

3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol (PubChem CID 137276839) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol
PubChem CID137276839
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol
SMILESCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc(O)cc5F)cc34)cc2)CC1
InChIInChI=1S/C23H21F2N5O/c1-29-6-8-30(9-7-29)15-4-2-14(3-5-15)23-17-12-20(26-13-21(17)27-28-23)22-18(24)10-16(31)11-19(22)25/h2-5,10-13,31H,6-9H2,1H3,(H,27,28)
InChIKeyNCPUHDFCIXCXPF-UHFFFAOYSA-N
XLogP4.03
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol?
The IUPAC name of 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol (CID 137276839) is 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol.
What is the SMILES notation for 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol?
The canonical SMILES for 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol is CN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc(O)cc5F)cc34)cc2)CC1.
What is the InChIKey of 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol?
The InChIKey is NCPUHDFCIXCXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-29-6-8-30(9-7-29)15-4-2-14(3-5-15)23-17-12-20(26-13-21(17)27-28-23)22-18(24)10-16(31)11-19(22)25/h2-5,10-13,31H,6-9H2,1H3,(H,27,28).
What are the key properties of 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol?
3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol has a molecular weight of 421.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol is sourced from PubChem (CID 137276839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).