N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide

C27H27FN6OS — CID 170711047

IUPACN-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
SMILESCCC(C(=O)Nc1cc(NC2C=NC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C27H27FN6OS/c1-3-24(26(35)31-23-13-20(11-6-17(23)2)30-21-14-29-15-21)34-12-4-5-22-25(34)33-27(32-22)36-16-18-7-9-19(28)10-8-18/h4-14,21,24,30H,3,15-16H2,1-2H3,(H,31,35)
InChIKeyOJNGEWGCMWRYSN-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.58
Rot. Bonds9

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

N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide (PubChem CID 170711047) has the molecular formula C27H27FN6OS and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
PubChem CID170711047
Molecular FormulaC27H27FN6OS
Molecular Weight502.62 g/mol
Exact Mass502.20
IUPAC NameN-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
SMILESCCC(C(=O)Nc1cc(NC2C=NC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C27H27FN6OS/c1-3-24(26(35)31-23-13-20(11-6-17(23)2)30-21-14-29-15-21)34-12-4-5-22-25(34)33-27(32-22)36-16-18-7-9-19(28)10-8-18/h4-14,21,24,30H,3,15-16H2,1-2H3,(H,31,35)
InChIKeyOJNGEWGCMWRYSN-UHFFFAOYSA-N
XLogP5.58
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide
CID 170710986
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide
CID 170711061
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-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide
CID 170711010
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
2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 175992530
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?
The IUPAC name of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide (CID 170711047) is N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide.
What is the SMILES notation for N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?
The canonical SMILES for N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide is CCC(C(=O)Nc1cc(NC2C=NC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2.
What is the InChIKey of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?
The InChIKey is OJNGEWGCMWRYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6OS/c1-3-24(26(35)31-23-13-20(11-6-17(23)2)30-21-14-29-15-21)34-12-4-5-22-25(34)33-27(32-22)36-16-18-7-9-19(28)10-8-18/h4-14,21,24,30H,3,15-16H2,1-2H3,(H,31,35).
What are the key properties of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?
N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide has a molecular weight of 502.62 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide is sourced from PubChem (CID 170711047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).