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

C28H32N6O4 — CID 118862839

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

N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 118862839) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 118862839
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CN1N=C2CCN(C(=O)[C@@H](COc3cccc(C#N)c3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C28H32N6O4/c1-27(2,30)25(36)31-22(17-38-21-11-7-10-20(14-21)16-29)24(35)34-13-12-23-28(18-34,26(37)33(3)32-23)15-19-8-5-4-6-9-19/h4-11,14,22H,12-13,15,17-18,30H2,1-3H3,(H,31,36)/t22-,28-/m1/s1
• InChIKey: VXNGJGFQSFQDPC-SKCUWOTOSA-N
• XLogP: 1.45
• TPSA: 141.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 118862839) is N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

What is the SMILES notation for N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CN1N=C2CCN(C(=O)[C@@H](COc3cccc(C#N)c3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is VXNGJGFQSFQDPC-SKCUWOTOSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-27(2,30)25(36)31-22(17-38-21-11-7-10-20(14-21)16-29)24(35)34-13-12-23-28(18-34,26(37)33(3)32-23)15-19-8-5-4-6-9-19/h4-11,14,22H,12-13,15,17-18,30H2,1-3H3,(H,31,36)/t22-,28-/m1/s1.

What are the key properties of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 516.60 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 118862839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).