N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine

C23H24F2N6O — CID 134327774

IUPACN-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine
SMILESCn1cc(-c2n[nH]c3cnc(-c4c(F)ccc(CCNC5CCOCC5)c4F)cc23)cn1
InChIInChI=1S/C23H24F2N6O/c1-31-13-15(11-28-31)23-17-10-19(27-12-20(17)29-30-23)21-18(24)3-2-14(22(21)25)4-7-26-16-5-8-32-9-6-16/h2-3,10-13,16,26H,4-9H2,1H3,(H,29,30)
InChIKeyRPFYJCHJNGZMGI-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.61
Rot. Bonds6

About N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine

N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine (PubChem CID 134327774) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine
PubChem CID134327774
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC NameN-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine
SMILESCn1cc(-c2n[nH]c3cnc(-c4c(F)ccc(CCNC5CCOCC5)c4F)cc23)cn1
InChIInChI=1S/C23H24F2N6O/c1-31-13-15(11-28-31)23-17-10-19(27-12-20(17)29-30-23)21-18(24)3-2-14(22(21)25)4-7-26-16-5-8-32-9-6-16/h2-3,10-13,16,26H,4-9H2,1H3,(H,29,30)
InChIKeyRPFYJCHJNGZMGI-UHFFFAOYSA-N
XLogP3.61
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine?
The IUPAC name of N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine (CID 134327774) is N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine.
What is the SMILES notation for N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine?
The canonical SMILES for N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine is Cn1cc(-c2n[nH]c3cnc(-c4c(F)ccc(CCNC5CCOCC5)c4F)cc23)cn1.
What is the InChIKey of N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine?
The InChIKey is RPFYJCHJNGZMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-31-13-15(11-28-31)23-17-10-19(27-12-20(17)29-30-23)21-18(24)3-2-14(22(21)25)4-7-26-16-5-8-32-9-6-16/h2-3,10-13,16,26H,4-9H2,1H3,(H,29,30).
What are the key properties of N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine?
N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine has a molecular weight of 438.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-difluoro-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]oxan-4-amine is sourced from PubChem (CID 134327774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).