tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate

C34H44FN7O2 — CID 166855387

IUPACtert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCCNC(=O)OC(C)(C)C)CC3)n2)[nH]1)C1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C34H44FN7O2/c1-34(2,3)44-33(43)37-16-7-17-41-18-20-42(21-19-41)32-13-6-12-29(40-32)30-23-38-31(39-30)15-14-28(36)27-11-5-10-26(27)24-8-4-9-25(35)22-24/h4,6,8-9,12-15,22-23,26-27,36H,5,7,10-11,16-21H2,1-3H3,(H,37,43)(H,38,39)/b15-14-,36-28-/t26-,27?/m1/s1
InChIKeyLHOAWXWXHILCJW-UXNVTOCHSA-N
MW601.77 g/mol
LogP6.26
Rot. Bonds10

About tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate (PubChem CID 166855387) has the molecular formula C34H44FN7O2 and a molecular weight of 601.77 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate
PubChem CID166855387
Molecular FormulaC34H44FN7O2
Molecular Weight601.77 g/mol
Exact Mass601.35
IUPAC Nametert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCCNC(=O)OC(C)(C)C)CC3)n2)[nH]1)C1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C34H44FN7O2/c1-34(2,3)44-33(43)37-16-7-17-41-18-20-42(21-19-41)32-13-6-12-29(40-32)30-23-38-31(39-30)15-14-28(36)27-11-5-10-26(27)24-8-4-9-25(35)22-24/h4,6,8-9,12-15,22-23,26-27,36H,5,7,10-11,16-21H2,1-3H3,(H,37,43)(H,38,39)/b15-14-,36-28-/t26-,27?/m1/s1
InChIKeyLHOAWXWXHILCJW-UXNVTOCHSA-N
XLogP6.26
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate (CID 166855387) is tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCCNC(=O)OC(C)(C)C)CC3)n2)[nH]1)C1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate?
The InChIKey is LHOAWXWXHILCJW-UXNVTOCHSA-N. The full InChI is InChI=1S/C34H44FN7O2/c1-34(2,3)44-33(43)37-16-7-17-41-18-20-42(21-19-41)32-13-6-12-29(40-32)30-23-38-31(39-30)15-14-28(36)27-11-5-10-26(27)24-8-4-9-25(35)22-24/h4,6,8-9,12-15,22-23,26-27,36H,5,7,10-11,16-21H2,1-3H3,(H,37,43)(H,38,39)/b15-14-,36-28-/t26-,27?/m1/s1.
What are the key properties of tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate has a molecular weight of 601.77 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[6-[2-[(Z)-3-[(2S)-2-(3-fluorophenyl)cyclopentyl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 166855387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).