N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C27H22Cl2N8O2 — CID 66938623

IUPACN-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cn1
InChIInChI=1S/C27H22Cl2N8O2/c1-39-24-12-8-19(15-30-24)25-26(29)34-27(33-25)21(13-17-5-3-2-4-6-17)32-23(38)11-7-18-14-20(28)9-10-22(18)37-16-31-35-36-37/h2-12,14-16,21H,13H2,1H3,(H,32,38)(H,33,34)/t21-/m0/s1
InChIKeyBZOHGHIQTOYPHA-NRFANRHFSA-N
MW561.43 g/mol
LogP4.88
Rot. Bonds9

About N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 66938623) has the molecular formula C27H22Cl2N8O2 and a molecular weight of 561.43 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID66938623
Molecular FormulaC27H22Cl2N8O2
Molecular Weight561.43 g/mol
Exact Mass560.12
IUPAC NameN-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cn1
InChIInChI=1S/C27H22Cl2N8O2/c1-39-24-12-8-19(15-30-24)25-26(29)34-27(33-25)21(13-17-5-3-2-4-6-17)32-23(38)11-7-18-14-20(28)9-10-22(18)37-16-31-35-36-37/h2-12,14-16,21H,13H2,1H3,(H,32,38)(H,33,34)/t21-/m0/s1
InChIKeyBZOHGHIQTOYPHA-NRFANRHFSA-N
XLogP4.88
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 66938623) is N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is COc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cn1.
What is the InChIKey of N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is BZOHGHIQTOYPHA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22Cl2N8O2/c1-39-24-12-8-19(15-30-24)25-26(29)34-27(33-25)21(13-17-5-3-2-4-6-17)32-23(38)11-7-18-14-20(28)9-10-22(18)37-16-31-35-36-37/h2-12,14-16,21H,13H2,1H3,(H,32,38)(H,33,34)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 561.43 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-4-(6-methoxy-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 66938623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).