N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

C28H34N6O3 — CID 11454872

About N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 11454872) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
• PubChem CID: 11454872
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
• SMILES: CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C(C)C)CC4)cc3)c2C1)c1ccccc1
• InChI: InChI=1S/C28H34N6O3/c1-19(2)32-13-15-33(16-14-32)22-11-9-21(10-12-22)27(35)29-26-23-17-34(18-24(23)30-31-26)28(36)25(37-3)20-7-5-4-6-8-20/h4-12,19,25H,13-18H2,1-3H3,(H2,29,30,31,35)/t25-/m1/s1
• InChIKey: BLYXADULVCOALU-RUZDIDTESA-N
• XLogP: 3.42
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (CID 11454872) is N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C(C)C)CC4)cc3)c2C1)c1ccccc1.

What is the InChIKey of N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

The InChIKey is BLYXADULVCOALU-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34N6O3/c1-19(2)32-13-15-33(16-14-32)22-11-9-21(10-12-22)27(35)29-26-23-17-34(18-24(23)30-31-26)28(36)25(37-3)20-7-5-4-6-8-20/h4-12,19,25H,13-18H2,1-3H3,(H2,29,30,31,35)/t25-/m1/s1.

What are the key properties of N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 502.62 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 11454872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).