[(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid

C18H22F2N6O2 — CID 67389196

IUPAC[(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid
SMILESCN1C[C@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)O)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H22F2N6O2/c1-25-6-10(26-7-12-15(8-26)23-24-17(12)21)5-14(22-18(27)28)16(25)11-4-9(19)2-3-13(11)20/h2-4,10,14,16,22H,5-8H2,1H3,(H,27,28)(H3,21,23,24)/t10-,14+,16+/m1/s1
InChIKeyVLMYLOWKJCOYPN-OOVXXXAESA-N
MW392.41 g/mol
LogP1.67
Rot. Bonds3

About [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid

[(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid (PubChem CID 67389196) has the molecular formula C18H22F2N6O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid
PubChem CID67389196
Molecular FormulaC18H22F2N6O2
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name[(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid
SMILESCN1C[C@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)O)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H22F2N6O2/c1-25-6-10(26-7-12-15(8-26)23-24-17(12)21)5-14(22-18(27)28)16(25)11-4-9(19)2-3-13(11)20/h2-4,10,14,16,22H,5-8H2,1H3,(H,27,28)(H3,21,23,24)/t10-,14+,16+/m1/s1
InChIKeyVLMYLOWKJCOYPN-OOVXXXAESA-N
XLogP1.67
TPSA110.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid?
The IUPAC name of [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid (CID 67389196) is [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid is CN1C[C@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)O)[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid?
The InChIKey is VLMYLOWKJCOYPN-OOVXXXAESA-N. The full InChI is InChI=1S/C18H22F2N6O2/c1-25-6-10(26-7-12-15(8-26)23-24-17(12)21)5-14(22-18(27)28)16(25)11-4-9(19)2-3-13(11)20/h2-4,10,14,16,22H,5-8H2,1H3,(H,27,28)(H3,21,23,24)/t10-,14+,16+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid?
[(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid has a molecular weight of 392.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 67389196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).