2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol

C18H16F4N4O2 — CID 163233856

IUPAC2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol
SMILESC[C@H]1COCCN1c1cc2cnn(-c3cc(O)c(F)c(C(F)(F)F)c3)c2cn1
InChIInChI=1S/C18H16F4N4O2/c1-10-9-28-3-2-25(10)16-4-11-7-24-26(14(11)8-23-16)12-5-13(18(20,21)22)17(19)15(27)6-12/h4-8,10,27H,2-3,9H2,1H3/t10-/m0/s1
InChIKeyCBUZLMFUHGVMRH-JTQLQIEISA-N
MW396.34 g/mol
LogP3.51
Rot. Bonds2

About 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol

2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol (PubChem CID 163233856) has the molecular formula C18H16F4N4O2 and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol
PubChem CID163233856
Molecular FormulaC18H16F4N4O2
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol
SMILESC[C@H]1COCCN1c1cc2cnn(-c3cc(O)c(F)c(C(F)(F)F)c3)c2cn1
InChIInChI=1S/C18H16F4N4O2/c1-10-9-28-3-2-25(10)16-4-11-7-24-26(14(11)8-23-16)12-5-13(18(20,21)22)17(19)15(27)6-12/h4-8,10,27H,2-3,9H2,1H3/t10-/m0/s1
InChIKeyCBUZLMFUHGVMRH-JTQLQIEISA-N
XLogP3.51
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol?
The IUPAC name of 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol (CID 163233856) is 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol is C[C@H]1COCCN1c1cc2cnn(-c3cc(O)c(F)c(C(F)(F)F)c3)c2cn1.
What is the InChIKey of 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol?
The InChIKey is CBUZLMFUHGVMRH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F4N4O2/c1-10-9-28-3-2-25(10)16-4-11-7-24-26(14(11)8-23-16)12-5-13(18(20,21)22)17(19)15(27)6-12/h4-8,10,27H,2-3,9H2,1H3/t10-/m0/s1.
What are the key properties of 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol?
2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol has a molecular weight of 396.34 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-[(3S)-3-methylmorpholin-4-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 163233856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).