cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

C32H39N7O — CID 161037467

IUPACcyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccnc(Cc2nc3ccc(-c4cnn(CC5CC5(C)C)c4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C32H39N7O/c1-21(37-10-12-38(13-11-37)31(40)22-4-5-22)23-8-9-33-27(14-23)16-30-35-28-7-6-24(15-29(28)36-30)25-18-34-39(19-25)20-26-17-32(26,2)3/h6-9,14-15,18-19,21-22,26H,4-5,10-13,16-17,20H2,1-3H3,(H,35,36)
InChIKeyUALBTIVPXJIVTA-UHFFFAOYSA-N
MW537.71 g/mol
LogP5.07
Rot. Bonds8

About cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 161037467) has the molecular formula C32H39N7O and a molecular weight of 537.71 g/mol. Its IUPAC name is cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
PubChem CID161037467
Molecular FormulaC32H39N7O
Molecular Weight537.71 g/mol
Exact Mass537.32
IUPAC Namecyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccnc(Cc2nc3ccc(-c4cnn(CC5CC5(C)C)c4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C32H39N7O/c1-21(37-10-12-38(13-11-37)31(40)22-4-5-22)23-8-9-33-27(14-23)16-30-35-28-7-6-24(15-29(28)36-30)25-18-34-39(19-25)20-26-17-32(26,2)3/h6-9,14-15,18-19,21-22,26H,4-5,10-13,16-17,20H2,1-3H3,(H,35,36)
InChIKeyUALBTIVPXJIVTA-UHFFFAOYSA-N
XLogP5.07
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 161037467) is cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is CC(c1ccnc(Cc2nc3ccc(-c4cnn(CC5CC5(C)C)c4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The InChIKey is UALBTIVPXJIVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O/c1-21(37-10-12-38(13-11-37)31(40)22-4-5-22)23-8-9-33-27(14-23)16-30-35-28-7-6-24(15-29(28)36-30)25-18-34-39(19-25)20-26-17-32(26,2)3/h6-9,14-15,18-19,21-22,26H,4-5,10-13,16-17,20H2,1-3H3,(H,35,36).
What are the key properties of cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 537.71 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 161037467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).