2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide

C28H30FN5O2S — CID 170711061

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide
SMILESCCC(C(=O)Nc1cc(NC2CCOC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C28H30FN5O2S/c1-3-25(27(35)31-24-15-21(11-6-18(24)2)30-22-12-14-36-16-22)34-13-4-5-23-26(34)33-28(32-23)37-17-19-7-9-20(29)10-8-19/h4-11,13,15,22,25,30H,3,12,14,16-17H2,1-2H3,(H,31,35)
InChIKeyMYKQTYJHVNVHRQ-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.91
Rot. Bonds9

About 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide

2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide (PubChem CID 170711061) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide
PubChem CID170711061
Molecular FormulaC28H30FN5O2S
Molecular Weight519.65 g/mol
Exact Mass519.21
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide
SMILESCCC(C(=O)Nc1cc(NC2CCOC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C28H30FN5O2S/c1-3-25(27(35)31-24-15-21(11-6-18(24)2)30-22-12-14-36-16-22)34-13-4-5-23-26(34)33-28(32-23)37-17-19-7-9-20(29)10-8-19/h4-11,13,15,22,25,30H,3,12,14,16-17H2,1-2H3,(H,31,35)
InChIKeyMYKQTYJHVNVHRQ-UHFFFAOYSA-N
XLogP5.91
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide
CID 170710986
N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 170711047
2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide
CID 170711010
N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 170711044
N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide
CID 170711062
N-(2-chlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 170711011
2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
CID 170711058
2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide
CID 175992525
N-(5-chloro-2-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 20908566
N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine
CID 115744184
(3S)-N-[3-[(2S)-butan-2-yl]oxyphenyl]oxolan-3-amine
CID 98509677
2-methyl-4-(oxolan-3-ylamino)benzoic acid
CID 81281891

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide (CID 170711061) is 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide is CCC(C(=O)Nc1cc(NC2CCOC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide?
The InChIKey is MYKQTYJHVNVHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-3-25(27(35)31-24-15-21(11-6-18(24)2)30-22-12-14-36-16-22)34-13-4-5-23-26(34)33-28(32-23)37-17-19-7-9-20(29)10-8-19/h4-11,13,15,22,25,30H,3,12,14,16-17H2,1-2H3,(H,31,35).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide has a molecular weight of 519.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide is sourced from PubChem (CID 170711061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).