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

C17H14F3N7O — CID 168751927

IUPACN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@@H](c1ccccc1F)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C17H14F3N7O/c1-9(10-4-2-3-5-11(10)18)27-16-12(7-22-27)21-8-14(24-16)23-13-6-15(26-25-13)28-17(19)20/h2-9,17H,1H3,(H2,23,24,25,26)/t9-/m0/s1
InChIKeyVPPPZFJAONCHRA-VIFPVBQESA-N
MW389.34 g/mol
LogP3.64
Rot. Bonds6

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

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 168751927) has the molecular formula C17H14F3N7O and a molecular weight of 389.34 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID168751927
Molecular FormulaC17H14F3N7O
Molecular Weight389.34 g/mol
Exact Mass389.12
IUPAC NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@@H](c1ccccc1F)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C17H14F3N7O/c1-9(10-4-2-3-5-11(10)18)27-16-12(7-22-27)21-8-14(24-16)23-13-6-15(26-25-13)28-17(19)20/h2-9,17H,1H3,(H2,23,24,25,26)/t9-/m0/s1
InChIKeyVPPPZFJAONCHRA-VIFPVBQESA-N
XLogP3.64
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine (CID 168751927) is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine is C[C@@H](c1ccccc1F)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21.
What is the InChIKey of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is VPPPZFJAONCHRA-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14F3N7O/c1-9(10-4-2-3-5-11(10)18)27-16-12(7-22-27)21-8-14(24-16)23-13-6-15(26-25-13)28-17(19)20/h2-9,17H,1H3,(H2,23,24,25,26)/t9-/m0/s1.
What are the key properties of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 389.34 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 168751927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).