1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol

C36H42FN3OSi — CID 139893762

IUPAC1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(C2(O)C=CN(Cc3ccccc3)C=C2)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C36H42FN3OSi/c1-26(2)42(27(3)4,28(5)6)40-25-33(36(41)18-22-39(23-19-36)24-29-10-8-7-9-11-29)34(30-16-20-38-21-17-30)35(40)31-12-14-32(37)15-13-31/h7-23,25-28,41H,24H2,1-6H3
InChIKeySSSVXMFSLSXHKX-UHFFFAOYSA-N
MW579.84 g/mol
LogP9.11
Rot. Bonds9

About 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol

1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol (PubChem CID 139893762) has the molecular formula C36H42FN3OSi and a molecular weight of 579.84 g/mol. Its IUPAC name is 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol.

Molecular Properties

Compound Name1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol
PubChem CID139893762
Molecular FormulaC36H42FN3OSi
Molecular Weight579.84 g/mol
Exact Mass579.31
IUPAC Name1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(C2(O)C=CN(Cc3ccccc3)C=C2)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C36H42FN3OSi/c1-26(2)42(27(3)4,28(5)6)40-25-33(36(41)18-22-39(23-19-36)24-29-10-8-7-9-11-29)34(30-16-20-38-21-17-30)35(40)31-12-14-32(37)15-13-31/h7-23,25-28,41H,24H2,1-6H3
InChIKeySSSVXMFSLSXHKX-UHFFFAOYSA-N
XLogP9.11
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.84
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 234268
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CID 44426822
4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-1-methyl-piperidin-4-ol
CID 44458305
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CID 59462
alpha-(2-(1-Pyrrolidinyl)ethyl)-alpha-(p-tolyl)pyridine-2-methanol
CID 11970576
2-(4-Fluorophenyl)-4-(4-hydroxypiperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrrole
CID 9819174
(1-(2-(6-(Tert-butyl)pyridin-3-yl)ethyl)piperidin-4-yl)diphenylmethanol
CID 118322602
2-Pyridinemethanol, alpha-(1-methyl-2-(1-pyrrolidinyl)ethyl)-alpha-phenyl-
CID 199422
1,2-Diphenyl-1-(pyridin-2-yl)pentan-2-ol
CID 236209
1-(4-Fluorophenyl)-1-(4-pyridin-4-ylphenyl)-2-pyrrol-1-ylethanol
CID 14988716

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol?
The IUPAC name of 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol (CID 139893762) is 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol.
What is the SMILES notation for 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol?
The canonical SMILES for 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol is CC(C)[Si](C(C)C)(C(C)C)n1cc(C2(O)C=CN(Cc3ccccc3)C=C2)c(-c2ccncc2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol?
The InChIKey is SSSVXMFSLSXHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN3OSi/c1-26(2)42(27(3)4,28(5)6)40-25-33(36(41)18-22-39(23-19-36)24-29-10-8-7-9-11-29)34(30-16-20-38-21-17-30)35(40)31-12-14-32(37)15-13-31/h7-23,25-28,41H,24H2,1-6H3.
What are the key properties of 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol?
1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol has a molecular weight of 579.84 g/mol, XLogP of 9.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-ol is sourced from PubChem (CID 139893762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).