4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide

C26H27FN4OS — CID 20908297

IUPAC4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H27FN4OS/c1-18(2)13-15-29-25(32)21-9-5-20(6-10-21)17-33-26-30-23-4-3-14-28-24(23)31(26)16-19-7-11-22(27)12-8-19/h3-12,14,18H,13,15-17H2,1-2H3,(H,29,32)
InChIKeyZQJWRTYTIKIEPP-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.69
Rot. Bonds9

About 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide

4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide (PubChem CID 20908297) has the molecular formula C26H27FN4OS and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
PubChem CID20908297
Molecular FormulaC26H27FN4OS
Molecular Weight462.59 g/mol
Exact Mass462.19
IUPAC Name4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H27FN4OS/c1-18(2)13-15-29-25(32)21-9-5-20(6-10-21)17-33-26-30-23-4-3-14-28-24(23)31(26)16-19-7-11-22(27)12-8-19/h3-12,14,18H,13,15-17H2,1-2H3,(H,29,32)
InChIKeyZQJWRTYTIKIEPP-UHFFFAOYSA-N
XLogP5.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide (CID 20908297) is 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide is CC(C)CCNC(=O)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide?
The InChIKey is ZQJWRTYTIKIEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4OS/c1-18(2)13-15-29-25(32)21-9-5-20(6-10-21)17-33-26-30-23-4-3-14-28-24(23)31(26)16-19-7-11-22(27)12-8-19/h3-12,14,18H,13,15-17H2,1-2H3,(H,29,32).
What are the key properties of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide?
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 462.59 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 20908297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).