N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine

C17H21F2N7O — CID 171838596

IUPACN-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@H](c1cc(Nc2cnc3cnn(CC4CCOCC4)c3n2)n[nH]1)C(F)F
InChIInChI=1S/C17H21F2N7O/c1-10(16(18)19)12-6-14(25-24-12)22-15-8-20-13-7-21-26(17(13)23-15)9-11-2-4-27-5-3-11/h6-8,10-11,16H,2-5,9H2,1H3,(H2,22,23,24,25)/t10-/m1/s1
InChIKeyQCVBVPVUEJCGQY-SNVBAGLBSA-N
MW377.40 g/mol
LogP3.09
Rot. Bonds6

About N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine

N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 171838596) has the molecular formula C17H21F2N7O and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID171838596
Molecular FormulaC17H21F2N7O
Molecular Weight377.40 g/mol
Exact Mass377.18
IUPAC NameN-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@H](c1cc(Nc2cnc3cnn(CC4CCOCC4)c3n2)n[nH]1)C(F)F
InChIInChI=1S/C17H21F2N7O/c1-10(16(18)19)12-6-14(25-24-12)22-15-8-20-13-7-21-26(17(13)23-15)9-11-2-4-27-5-3-11/h6-8,10-11,16H,2-5,9H2,1H3,(H2,22,23,24,25)/t10-/m1/s1
InChIKeyQCVBVPVUEJCGQY-SNVBAGLBSA-N
XLogP3.09
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine (CID 171838596) is N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine is C[C@H](c1cc(Nc2cnc3cnn(CC4CCOCC4)c3n2)n[nH]1)C(F)F.
What is the InChIKey of N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is QCVBVPVUEJCGQY-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21F2N7O/c1-10(16(18)19)12-6-14(25-24-12)22-15-8-20-13-7-21-26(17(13)23-15)9-11-2-4-27-5-3-11/h6-8,10-11,16H,2-5,9H2,1H3,(H2,22,23,24,25)/t10-/m1/s1.
What are the key properties of N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine?
N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 377.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-1,1-difluoropropan-2-yl]-1H-pyrazol-3-yl]-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 171838596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).