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

C24H25F2N5O2 — CID 67389033

IUPAC[(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2ccccc2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C24H25F2N5O2/c25-17-6-7-20(26)19(8-17)23-21(28-24(32)33)9-18(30-12-16-10-27-29-22(16)14-30)13-31(23)11-15-4-2-1-3-5-15/h1-8,10,18,21,23,28H,9,11-14H2,(H,27,29)(H,32,33)/t18-,21+,23-/m1/s1
InChIKeyAUGWKJXGKNWZCS-RZFNWQHOSA-N
MW453.49 g/mol
LogP3.66
Rot. Bonds5

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

[(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid (PubChem CID 67389033) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is [(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid
PubChem CID67389033
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name[(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2ccccc2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C24H25F2N5O2/c25-17-6-7-20(26)19(8-17)23-21(28-24(32)33)9-18(30-12-16-10-27-29-22(16)14-30)13-31(23)11-15-4-2-1-3-5-15/h1-8,10,18,21,23,28H,9,11-14H2,(H,27,29)(H,32,33)/t18-,21+,23-/m1/s1
InChIKeyAUGWKJXGKNWZCS-RZFNWQHOSA-N
XLogP3.66
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid (CID 67389033) is [(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid is O=C(O)N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2ccccc2)[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid?
The InChIKey is AUGWKJXGKNWZCS-RZFNWQHOSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c25-17-6-7-20(26)19(8-17)23-21(28-24(32)33)9-18(30-12-16-10-27-29-22(16)14-30)13-31(23)11-15-4-2-1-3-5-15/h1-8,10,18,21,23,28H,9,11-14H2,(H,27,29)(H,32,33)/t18-,21+,23-/m1/s1.
What are the key properties of [(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid?
[(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid has a molecular weight of 453.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 67389033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).