tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C32H42N8O2 — CID 129261517

IUPACtert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H42N8O2/c1-22(38-13-15-39(16-14-38)31(41)42-32(2,3)4)24-11-12-33-29(18-24)37-30-35-27-10-9-25(17-28(27)36-30)26-19-34-40(21-26)20-23-7-5-6-8-23/h9-12,17-19,21-23H,5-8,13-16,20H2,1-4H3,(H2,33,35,36,37)
InChIKeyOFOLKENIMXTFLM-UHFFFAOYSA-N
MW570.74 g/mol
LogP6.37
Rot. Bonds7

About tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261517) has the molecular formula C32H42N8O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261517
Molecular FormulaC32H42N8O2
Molecular Weight570.74 g/mol
Exact Mass570.34
IUPAC Nametert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H42N8O2/c1-22(38-13-15-39(16-14-38)31(41)42-32(2,3)4)24-11-12-33-29(18-24)37-30-35-27-10-9-25(17-28(27)36-30)26-19-34-40(21-26)20-23-7-5-6-8-23/h9-12,17-19,21-23H,5-8,13-16,20H2,1-4H3,(H2,33,35,36,37)
InChIKeyOFOLKENIMXTFLM-UHFFFAOYSA-N
XLogP6.37
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261517) is tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is OFOLKENIMXTFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O2/c1-22(38-13-15-39(16-14-38)31(41)42-32(2,3)4)24-11-12-33-29(18-24)37-30-35-27-10-9-25(17-28(27)36-30)26-19-34-40(21-26)20-23-7-5-6-8-23/h9-12,17-19,21-23H,5-8,13-16,20H2,1-4H3,(H2,33,35,36,37).
What are the key properties of tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 570.74 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).