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

C27H32FN5O4 — CID 118862781

About N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-fluorophenoxy)-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-fluorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 118862781) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 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-fluorophenoxy)-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-fluorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 118862781
• Molecular Formula: C27H32FN5O4
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• 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-fluorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CN1N=C2CCN(C(=O)[C@@H](COc3cccc(F)c3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C27H32FN5O4/c1-26(2,29)24(35)30-21(16-37-20-11-7-10-19(28)14-20)23(34)33-13-12-22-27(17-33,25(36)32(3)31-22)15-18-8-5-4-6-9-18/h4-11,14,21H,12-13,15-17,29H2,1-3H3,(H,30,35)/t21-,27-/m1/s1
• InChIKey: CYOISYUGXPMHNO-JIPXPUAJSA-N
• XLogP: 1.72
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-fluorophenoxy)-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-fluorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 118862781) is N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-fluorophenoxy)-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-fluorophenoxy)-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-fluorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CN1N=C2CCN(C(=O)[C@@H](COc3cccc(F)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-fluorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is CYOISYUGXPMHNO-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-26(2,29)24(35)30-21(16-37-20-11-7-10-19(28)14-20)23(34)33-13-12-22-27(17-33,25(36)32(3)31-22)15-18-8-5-4-6-9-18/h4-11,14,21H,12-13,15-17,29H2,1-3H3,(H,30,35)/t21-,27-/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-fluorophenoxy)-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-fluorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 509.58 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-fluorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 118862781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).