1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one

C28H31Cl2N7O — CID 53317388

About 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 53317388) has the molecular formula C28H31Cl2N7O and a molecular weight of 552.51 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 53317388
• Molecular Formula: C28H31Cl2N7O
• Molecular Weight: 552.51 g/mol
• Exact Mass: 551.20
• IUPAC Name: 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one
• SMILES: Cn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1cccnc1
• InChI: InChI=1S/C28H31Cl2N7O/c1-35-26(19-4-2-9-31-17-19)16-22(34-35)18-6-11-36(12-7-18)13-8-27(38)37-10-3-5-25(37)28-32-23-14-20(29)21(30)15-24(23)33-28/h2,4,9,14-18,25H,3,5-8,10-13H2,1H3,(H,32,33)/t25-/m0/s1
• InChIKey: NWIKPVTXURDRHZ-VWLOTQADSA-N
• XLogP: 5.60
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one (CID 53317388) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one is Cn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1cccnc1.

What is the InChIKey of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one?

The InChIKey is NWIKPVTXURDRHZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31Cl2N7O/c1-35-26(19-4-2-9-31-17-19)16-22(34-35)18-6-11-36(12-7-18)13-8-27(38)37-10-3-5-25(37)28-32-23-14-20(29)21(30)15-24(23)33-28/h2,4,9,14-18,25H,3,5-8,10-13H2,1H3,(H,32,33)/t25-/m0/s1.

What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one?

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 552.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 53317388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).