2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide

C27H28FN5O2S — CID 174238361

IUPAC2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H28FN5O2S/c1-19(21-6-10-23(11-7-21)32-13-15-35-16-14-32)30-25(34)18-36-27-31-24-3-2-12-29-26(24)33(27)17-20-4-8-22(28)9-5-20/h2-12,19H,13-18H2,1H3,(H,30,34)
InChIKeyYFOWXIHJIYBSJU-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.42
Rot. Bonds8

About 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide

2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide (PubChem CID 174238361) has the molecular formula C27H28FN5O2S and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide
PubChem CID174238361
Molecular FormulaC27H28FN5O2S
Molecular Weight505.62 g/mol
Exact Mass505.19
IUPAC Name2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H28FN5O2S/c1-19(21-6-10-23(11-7-21)32-13-15-35-16-14-32)30-25(34)18-36-27-31-24-3-2-12-29-26(24)33(27)17-20-4-8-22(28)9-5-20/h2-12,19H,13-18H2,1H3,(H,30,34)
InChIKeyYFOWXIHJIYBSJU-UHFFFAOYSA-N
XLogP4.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 122445690
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]oxyacetamide;methyl 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]oxyacetate
CID 159178619
N-[(1R)-2-hydroxy-1-phenylethyl]-2-[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 134170294
3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide
CID 122445537
3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide
CID 122445535
[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methanol;[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl N-[(1S)-1-(4-fluorophenyl)ethyl]carbamate
CID 160899091
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 40829608
2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 43814540
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445615
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 20887377

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide (CID 174238361) is 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide is CC(NC(=O)CSc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide?
The InChIKey is YFOWXIHJIYBSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2S/c1-19(21-6-10-23(11-7-21)32-13-15-35-16-14-32)30-25(34)18-36-27-31-24-3-2-12-29-26(24)33(27)17-20-4-8-22(28)9-5-20/h2-12,19H,13-18H2,1H3,(H,30,34).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide?
2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide has a molecular weight of 505.62 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 174238361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).