4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

C27H29FN8O — CID 19384054

IUPAC4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(F)ccn2C(C)C)c(=O)n1Cc1cc(-c2cccc(-c3nn[nH]n3)c2)ccn1
InChIInChI=1S/C27H29FN8O/c1-4-5-9-23-17-36(26-24(28)11-13-34(26)18(2)3)27(37)35(23)16-22-15-20(10-12-29-22)19-7-6-8-21(14-19)25-30-32-33-31-25/h6-8,10-15,17-18H,4-5,9,16H2,1-3H3,(H,30,31,32,33)
InChIKeyZTVUQWFBQVTJQX-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.79
Rot. Bonds9

About 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (PubChem CID 19384054) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
PubChem CID19384054
Molecular FormulaC27H29FN8O
Molecular Weight500.58 g/mol
Exact Mass500.24
IUPAC Name4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(F)ccn2C(C)C)c(=O)n1Cc1cc(-c2cccc(-c3nn[nH]n3)c2)ccn1
InChIInChI=1S/C27H29FN8O/c1-4-5-9-23-17-36(26-24(28)11-13-34(26)18(2)3)27(37)35(23)16-22-15-20(10-12-29-22)19-7-6-8-21(14-19)25-30-32-33-31-25/h6-8,10-15,17-18H,4-5,9,16H2,1-3H3,(H,30,31,32,33)
InChIKeyZTVUQWFBQVTJQX-UHFFFAOYSA-N
XLogP4.79
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
The IUPAC name of 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (CID 19384054) is 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
The canonical SMILES for 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(F)ccn2C(C)C)c(=O)n1Cc1cc(-c2cccc(-c3nn[nH]n3)c2)ccn1.
What is the InChIKey of 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
The InChIKey is ZTVUQWFBQVTJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O/c1-4-5-9-23-17-36(26-24(28)11-13-34(26)18(2)3)27(37)35(23)16-22-15-20(10-12-29-22)19-7-6-8-21(14-19)25-30-32-33-31-25/h6-8,10-15,17-18H,4-5,9,16H2,1-3H3,(H,30,31,32,33).
What are the key properties of 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one has a molecular weight of 500.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(3-fluoro-1-propan-2-ylpyrrol-2-yl)-3-[[4-[3-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19384054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).