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

C27H31Cl2N5O4 — CID 118862690

About N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,5-dichlorophenoxy)-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-(3,5-dichlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 118862690) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 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-(3,5-dichlorophenoxy)-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-(3,5-dichlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 118862690
• Molecular Formula: C27H31Cl2N5O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 559.18
• IUPAC Name: N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,5-dichlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CN1N=C2CCN(C(=O)[C@@H](COc3cc(Cl)cc(Cl)c3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C27H31Cl2N5O4/c1-26(2,30)24(36)31-21(15-38-20-12-18(28)11-19(29)13-20)23(35)34-10-9-22-27(16-34,25(37)33(3)32-22)14-17-7-5-4-6-8-17/h4-8,11-13,21H,9-10,14-16,30H2,1-3H3,(H,31,36)/t21-,27-/m1/s1
• InChIKey: WGAFYBDTWRRGSS-JIPXPUAJSA-N
• XLogP: 2.88
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	2.88
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-(3,5-dichlorophenoxy)-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-(3,5-dichlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 118862690) is N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,5-dichlorophenoxy)-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-(3,5-dichlorophenoxy)-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-(3,5-dichlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CN1N=C2CCN(C(=O)[C@@H](COc3cc(Cl)cc(Cl)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-(3,5-dichlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is WGAFYBDTWRRGSS-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c1-26(2,30)24(36)31-21(15-38-20-12-18(28)11-19(29)13-20)23(35)34-10-9-22-27(16-34,25(37)33(3)32-22)14-17-7-5-4-6-8-17/h4-8,11-13,21H,9-10,14-16,30H2,1-3H3,(H,31,36)/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-(3,5-dichlorophenoxy)-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-(3,5-dichlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 560.48 g/mol, XLogP of 2.88, 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-(3,5-dichlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 118862690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).