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

C21H23F2N7 — CID 67977930

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(pyrazin-2-ylmethyl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2cnccn2)C1c1cc(F)ccc1F
InChIInChI=1S/C21H23F2N7/c22-14-1-2-18(23)17(5-14)21-19(24)6-16(29-9-13-7-27-28-20(13)12-29)11-30(21)10-15-8-25-3-4-26-15/h1-5,7-8,16,19,21H,6,9-12,24H2,(H,27,28)/t16-,19+,21?/m1/s1
InChIKeyVUWORNUTNWSVKD-NTEFNCDNSA-N
MW411.46 g/mol
LogP2.14
Rot. Bonds4

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

(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(pyrazin-2-ylmethyl)piperidin-3-amine (PubChem CID 67977930) has the molecular formula C21H23F2N7 and a molecular weight of 411.46 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(pyrazin-2-ylmethyl)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)-1-(pyrazin-2-ylmethyl)piperidin-3-amine
PubChem CID67977930
Molecular FormulaC21H23F2N7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(pyrazin-2-ylmethyl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2cnccn2)C1c1cc(F)ccc1F
InChIInChI=1S/C21H23F2N7/c22-14-1-2-18(23)17(5-14)21-19(24)6-16(29-9-13-7-27-28-20(13)12-29)11-30(21)10-15-8-25-3-4-26-15/h1-5,7-8,16,19,21H,6,9-12,24H2,(H,27,28)/t16-,19+,21?/m1/s1
InChIKeyVUWORNUTNWSVKD-NTEFNCDNSA-N
XLogP2.14
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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)-1-(pyrazin-2-ylmethyl)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)-1-(pyrazin-2-ylmethyl)piperidin-3-amine (CID 67977930) is (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(pyrazin-2-ylmethyl)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)-1-(pyrazin-2-ylmethyl)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)-1-(pyrazin-2-ylmethyl)piperidin-3-amine is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2cnccn2)C1c1cc(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)-1-(pyrazin-2-ylmethyl)piperidin-3-amine?
The InChIKey is VUWORNUTNWSVKD-NTEFNCDNSA-N. The full InChI is InChI=1S/C21H23F2N7/c22-14-1-2-18(23)17(5-14)21-19(24)6-16(29-9-13-7-27-28-20(13)12-29)11-30(21)10-15-8-25-3-4-26-15/h1-5,7-8,16,19,21H,6,9-12,24H2,(H,27,28)/t16-,19+,21?/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)-1-(pyrazin-2-ylmethyl)piperidin-3-amine?
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(pyrazin-2-ylmethyl)piperidin-3-amine has a molecular weight of 411.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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)-1-(pyrazin-2-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 67977930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).