methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

C29H21ClFN7O2S — CID 130260788

IUPACmethyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2cnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[nH]2)c1F
InChIInChI=1S/C29H21ClFN7O2S/c1-40-29(39)27-26(31)22(15-41-27)24-14-33-28(35-24)21(11-17-5-3-2-4-6-17)23-9-7-18(13-32-23)20-12-19(30)8-10-25(20)38-16-34-36-37-38/h2-10,12-16,21H,11H2,1H3,(H,33,35)
InChIKeyNCHADSMURUIAJP-UHFFFAOYSA-N
MW586.05 g/mol
LogP6.13
Rot. Bonds8

About methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (PubChem CID 130260788) has the molecular formula C29H21ClFN7O2S and a molecular weight of 586.05 g/mol. Its IUPAC name is methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
PubChem CID130260788
Molecular FormulaC29H21ClFN7O2S
Molecular Weight586.05 g/mol
Exact Mass585.11
IUPAC Namemethyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2cnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[nH]2)c1F
InChIInChI=1S/C29H21ClFN7O2S/c1-40-29(39)27-26(31)22(15-41-27)24-14-33-28(35-24)21(11-17-5-3-2-4-6-17)23-9-7-18(13-32-23)20-12-19(30)8-10-25(20)38-16-34-36-37-38/h2-10,12-16,21H,11H2,1H3,(H,33,35)
InChIKeyNCHADSMURUIAJP-UHFFFAOYSA-N
XLogP6.13
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.05
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate with MolForge

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Related Compounds

1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone
CID 130260789
4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
CID 118859615
4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
CID 122632586
tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 130202675
1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one
CID 162353763
4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid
CID 118695917
methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate
CID 86301225
tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
CID 118695929
[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone
CID 130355054
2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid
CID 118696762
methyl 4-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylate
CID 134314761
2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole
CID 118694131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The IUPAC name of methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (CID 130260788) is methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is COC(=O)c1scc(-c2cnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[nH]2)c1F.
What is the InChIKey of methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The InChIKey is NCHADSMURUIAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN7O2S/c1-40-29(39)27-26(31)22(15-41-27)24-14-33-28(35-24)21(11-17-5-3-2-4-6-17)23-9-7-18(13-32-23)20-12-19(30)8-10-25(20)38-16-34-36-37-38/h2-10,12-16,21H,11H2,1H3,(H,33,35).
What are the key properties of methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate has a molecular weight of 586.05 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 130260788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).