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

C24H24F2N4O5 — CID 175143773

IUPAC[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate
SMILESCN1N=C2CCN(C(=O)C(COc3ccc(F)c(F)c3)OC(N)=O)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C24H24F2N4O5/c1-29-22(32)24(12-15-5-3-2-4-6-15)14-30(10-9-20(24)28-29)21(31)19(35-23(27)33)13-34-16-7-8-17(25)18(26)11-16/h2-8,11,19H,9-10,12-14H2,1H3,(H2,27,33)/t19?,24-/m1/s1
InChIKeyHRAFJDFIENQYHD-JKSFWZLDSA-N
MW486.48 g/mol
LogP2.10
Rot. Bonds7

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

[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate (PubChem CID 175143773) has the molecular formula C24H24F2N4O5 and a molecular weight of 486.48 g/mol. Its IUPAC name is [1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate
PubChem CID175143773
Molecular FormulaC24H24F2N4O5
Molecular Weight486.48 g/mol
Exact Mass486.17
IUPAC Name[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate
SMILESCN1N=C2CCN(C(=O)C(COc3ccc(F)c(F)c3)OC(N)=O)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C24H24F2N4O5/c1-29-22(32)24(12-15-5-3-2-4-6-15)14-30(10-9-20(24)28-29)21(31)19(35-23(27)33)13-34-16-7-8-17(25)18(26)11-16/h2-8,11,19H,9-10,12-14H2,1H3,(H2,27,33)/t19?,24-/m1/s1
InChIKeyHRAFJDFIENQYHD-JKSFWZLDSA-N
XLogP2.10
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate?
The IUPAC name of [1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate (CID 175143773) is [1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate is CN1N=C2CCN(C(=O)C(COc3ccc(F)c(F)c3)OC(N)=O)C[C@@]2(Cc2ccccc2)C1=O.
What is the InChIKey of [1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate?
The InChIKey is HRAFJDFIENQYHD-JKSFWZLDSA-N. The full InChI is InChI=1S/C24H24F2N4O5/c1-29-22(32)24(12-15-5-3-2-4-6-15)14-30(10-9-20(24)28-29)21(31)19(35-23(27)33)13-34-16-7-8-17(25)18(26)11-16/h2-8,11,19H,9-10,12-14H2,1H3,(H2,27,33)/t19?,24-/m1/s1.
What are the key properties of [1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate?
[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate has a molecular weight of 486.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175143773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).