2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide

C29H31BrFN5O2S — CID 170711010

IUPAC2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide
SMILESCCC(C(=O)Nc1cc(NC2CCOCC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C29H31BrFN5O2S/c1-3-26(28(37)33-24-15-23(9-4-18(24)2)32-22-10-12-38-13-11-22)36-16-20(30)14-25-27(36)35-29(34-25)39-17-19-5-7-21(31)8-6-19/h4-9,14-16,22,26,32H,3,10-13,17H2,1-2H3,(H,33,37)
InChIKeyAVDRAJLZJDWTIS-UHFFFAOYSA-N
MW612.57 g/mol
LogP7.07
Rot. Bonds9

About 2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide

2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide (PubChem CID 170711010) has the molecular formula C29H31BrFN5O2S and a molecular weight of 612.57 g/mol. Its IUPAC name is 2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide.

Molecular Properties

Compound Name2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide
PubChem CID170711010
Molecular FormulaC29H31BrFN5O2S
Molecular Weight612.57 g/mol
Exact Mass611.14
IUPAC Name2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide
SMILESCCC(C(=O)Nc1cc(NC2CCOCC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C29H31BrFN5O2S/c1-3-26(28(37)33-24-15-23(9-4-18(24)2)32-22-10-12-38-13-11-22)36-16-20(30)14-25-27(36)35-29(34-25)39-17-19-5-7-21(31)8-6-19/h4-9,14-16,22,26,32H,3,10-13,17H2,1-2H3,(H,33,37)
InChIKeyAVDRAJLZJDWTIS-UHFFFAOYSA-N
XLogP7.07
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.57
LogP ≤ 57.07
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-(oxolan-3-ylamino)phenyl]butanamide
CID 170711061
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
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-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 170711044
N-(2-chlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 170711011
2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide
CID 175992525
2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
CID 170711058
N-(5-chloro-2-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 20908566
2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 175992530
N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 42827414
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide?
The IUPAC name of 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) is 2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide.
What is the SMILES notation for 2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide?
The canonical SMILES for 2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide is CCC(C(=O)Nc1cc(NC2CCOCC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2.
What is the InChIKey of 2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide?
The InChIKey is AVDRAJLZJDWTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrFN5O2S/c1-3-26(28(37)33-24-15-23(9-4-18(24)2)32-22-10-12-38-13-11-22)36-16-20(30)14-25-27(36)35-29(34-25)39-17-19-5-7-21(31)8-6-19/h4-9,14-16,22,26,32H,3,10-13,17H2,1-2H3,(H,33,37).
What are the key properties of 2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide?
2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide has a molecular weight of 612.57 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide is sourced from PubChem (CID 170711010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).