[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate

C21H18F2N6O3 — CID 134327781

IUPAC[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate
SMILESCn1cc(-c2n[nH]c3cnc(-c4c(F)cc(OC(=O)N5CCOCC5)cc4F)cc23)cn1
InChIInChI=1S/C21H18F2N6O3/c1-28-11-12(9-25-28)20-14-8-17(24-10-18(14)26-27-20)19-15(22)6-13(7-16(19)23)32-21(30)29-2-4-31-5-3-29/h6-11H,2-5H2,1H3,(H,26,27)
InChIKeyOCAQVNCPCGYWPS-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.13
Rot. Bonds3

About [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate

[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate (PubChem CID 134327781) has the molecular formula C21H18F2N6O3 and a molecular weight of 440.41 g/mol. Its IUPAC name is [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate
PubChem CID134327781
Molecular FormulaC21H18F2N6O3
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC Name[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate
SMILESCn1cc(-c2n[nH]c3cnc(-c4c(F)cc(OC(=O)N5CCOCC5)cc4F)cc23)cn1
InChIInChI=1S/C21H18F2N6O3/c1-28-11-12(9-25-28)20-14-8-17(24-10-18(14)26-27-20)19-15(22)6-13(7-16(19)23)32-21(30)29-2-4-31-5-3-29/h6-11H,2-5H2,1H3,(H,26,27)
InChIKeyOCAQVNCPCGYWPS-UHFFFAOYSA-N
XLogP3.13
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate?
The IUPAC name of [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate (CID 134327781) is [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate?
The canonical SMILES for [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate is Cn1cc(-c2n[nH]c3cnc(-c4c(F)cc(OC(=O)N5CCOCC5)cc4F)cc23)cn1.
What is the InChIKey of [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate?
The InChIKey is OCAQVNCPCGYWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3/c1-28-11-12(9-25-28)20-14-8-17(24-10-18(14)26-27-20)19-15(22)6-13(7-16(19)23)32-21(30)29-2-4-31-5-3-29/h6-11H,2-5H2,1H3,(H,26,27).
What are the key properties of [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate?
[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate has a molecular weight of 440.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 134327781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).