N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine

C16H13F3N8O — CID 168751940

IUPACN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@@H](c1ccc(F)cn1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C16H13F3N8O/c1-8(10-3-2-9(17)5-20-10)27-15-11(6-22-27)21-7-13(24-15)23-12-4-14(26-25-12)28-16(18)19/h2-8,16H,1H3,(H2,23,24,25,26)/t8-/m0/s1
InChIKeyHRIINCUYLJQCSV-QMMMGPOBSA-N
MW390.33 g/mol
LogP3.04
Rot. Bonds6

About N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 168751940) has the molecular formula C16H13F3N8O and a molecular weight of 390.33 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID168751940
Molecular FormulaC16H13F3N8O
Molecular Weight390.33 g/mol
Exact Mass390.12
IUPAC NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@@H](c1ccc(F)cn1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C16H13F3N8O/c1-8(10-3-2-9(17)5-20-10)27-15-11(6-22-27)21-7-13(24-15)23-12-4-14(26-25-12)28-16(18)19/h2-8,16H,1H3,(H2,23,24,25,26)/t8-/m0/s1
InChIKeyHRIINCUYLJQCSV-QMMMGPOBSA-N
XLogP3.04
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine (CID 168751940) is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine is C[C@@H](c1ccc(F)cn1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21.
What is the InChIKey of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is HRIINCUYLJQCSV-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F3N8O/c1-8(10-3-2-9(17)5-20-10)27-15-11(6-22-27)21-7-13(24-15)23-12-4-14(26-25-12)28-16(18)19/h2-8,16H,1H3,(H2,23,24,25,26)/t8-/m0/s1.
What are the key properties of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 390.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 168751940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).