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

C23H25F2N5 — CID 58431789

IUPAC(3S,5R)-1-benzyl-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)CN(Cc2ccccc2)C1c1cc(F)ccc1F
InChIInChI=1S/C23H25F2N5/c24-17-6-7-20(25)19(8-17)23-21(26)9-18(29-12-16-10-27-28-22(16)14-29)13-30(23)11-15-4-2-1-3-5-15/h1-8,10,18,21,23H,9,11-14,26H2,(H,27,28)/t18-,21+,23?/m1/s1
InChIKeyPMAKLJUHOLZAQM-PEKHJPOJSA-N
MW409.48 g/mol
LogP3.35
Rot. Bonds4

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

(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine (PubChem CID 58431789) has the molecular formula C23H25F2N5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (3S,5R)-1-benzyl-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)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
PubChem CID58431789
Molecular FormulaC23H25F2N5
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Name(3S,5R)-1-benzyl-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)CN(Cc2ccccc2)C1c1cc(F)ccc1F
InChIInChI=1S/C23H25F2N5/c24-17-6-7-20(25)19(8-17)23-21(26)9-18(29-12-16-10-27-28-22(16)14-29)13-30(23)11-15-4-2-1-3-5-15/h1-8,10,18,21,23H,9,11-14,26H2,(H,27,28)/t18-,21+,23?/m1/s1
InChIKeyPMAKLJUHOLZAQM-PEKHJPOJSA-N
XLogP3.35
TPSA61.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-benzyl-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)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine (CID 58431789) is (3S,5R)-1-benzyl-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)-1-benzyl-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)-1-benzyl-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)CN(Cc2ccccc2)C1c1cc(F)ccc1F.
What is the InChIKey of (3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
The InChIKey is PMAKLJUHOLZAQM-PEKHJPOJSA-N. The full InChI is InChI=1S/C23H25F2N5/c24-17-6-7-20(25)19(8-17)23-21(26)9-18(29-12-16-10-27-28-22(16)14-29)13-30(23)11-15-4-2-1-3-5-15/h1-8,10,18,21,23H,9,11-14,26H2,(H,27,28)/t18-,21+,23?/m1/s1.
What are the key properties of (3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine has a molecular weight of 409.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine is sourced from PubChem (CID 58431789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).