[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate

C24H25FN4O5 — CID 175148544

IUPAC[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate
SMILESCN1N=C2CCN(C(=O)[C@@H](COc3ccccc3F)OC(N)=O)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C24H25FN4O5/c1-28-22(31)24(13-16-7-3-2-4-8-16)15-29(12-11-20(24)27-28)21(30)19(34-23(26)32)14-33-18-10-6-5-9-17(18)25/h2-10,19H,11-15H2,1H3,(H2,26,32)/t19-,24-/m1/s1
InChIKeyGDGILSWGBHVCFV-NTKDMRAZSA-N
MW468.49 g/mol
LogP1.96
Rot. Bonds7

About [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate

[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate (PubChem CID 175148544) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate
PubChem CID175148544
Molecular FormulaC24H25FN4O5
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Name[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate
SMILESCN1N=C2CCN(C(=O)[C@@H](COc3ccccc3F)OC(N)=O)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C24H25FN4O5/c1-28-22(31)24(13-16-7-3-2-4-8-16)15-29(12-11-20(24)27-28)21(30)19(34-23(26)32)14-33-18-10-6-5-9-17(18)25/h2-10,19H,11-15H2,1H3,(H2,26,32)/t19-,24-/m1/s1
InChIKeyGDGILSWGBHVCFV-NTKDMRAZSA-N
XLogP1.96
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate?
The IUPAC name of [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate (CID 175148544) is [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate is CN1N=C2CCN(C(=O)[C@@H](COc3ccccc3F)OC(N)=O)C[C@@]2(Cc2ccccc2)C1=O.
What is the InChIKey of [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate?
The InChIKey is GDGILSWGBHVCFV-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-28-22(31)24(13-16-7-3-2-4-8-16)15-29(12-11-20(24)27-28)21(30)19(34-23(26)32)14-33-18-10-6-5-9-17(18)25/h2-10,19H,11-15H2,1H3,(H2,26,32)/t19-,24-/m1/s1.
What are the key properties of [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate?
[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate has a molecular weight of 468.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-fluorophenoxy)-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175148544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).