(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine

C16H19F2N5 — CID 67977949

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CNC1c1cc(F)ccc1F
InChIInChI=1S/C16H19F2N5/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(6-20-16)23-7-9-5-21-22-15(9)8-23/h1-3,5,11,14,16,20H,4,6-8,19H2,(H,21,22)/t11-,14+,16?/m1/s1
InChIKeyCACVZTLMTOXWIE-URONZZCZSA-N
MW319.36 g/mol
LogP1.43
Rot. Bonds2

About (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine

(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine (PubChem CID 67977949) has the molecular formula C16H19F2N5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
PubChem CID67977949
Molecular FormulaC16H19F2N5
Molecular Weight319.36 g/mol
Exact Mass319.16
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CNC1c1cc(F)ccc1F
InChIInChI=1S/C16H19F2N5/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(6-20-16)23-7-9-5-21-22-15(9)8-23/h1-3,5,11,14,16,20H,4,6-8,19H2,(H,21,22)/t11-,14+,16?/m1/s1
InChIKeyCACVZTLMTOXWIE-URONZZCZSA-N
XLogP1.43
TPSA69.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine (CID 67977949) is (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine.
What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CNC1c1cc(F)ccc1F.
What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
The InChIKey is CACVZTLMTOXWIE-URONZZCZSA-N. The full InChI is InChI=1S/C16H19F2N5/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(6-20-16)23-7-9-5-21-22-15(9)8-23/h1-3,5,11,14,16,20H,4,6-8,19H2,(H,21,22)/t11-,14+,16?/m1/s1.
What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine has a molecular weight of 319.36 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine is sourced from PubChem (CID 67977949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).