2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide

C28H31FN6OS — CID 175992525

IUPAC2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide
SMILESCCCC(C(N)=O)(c1cc(NC2CNC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C28H31FN6OS/c1-3-12-28(26(30)36,23-14-21(11-6-18(23)2)32-22-15-31-16-22)35-13-4-5-24-25(35)34-27(33-24)37-17-19-7-9-20(29)10-8-19/h4-11,13-14,22,31-32H,3,12,15-17H2,1-2H3,(H2,30,36)
InChIKeyHOZSSGMVTBEYTM-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.54
Rot. Bonds10

About 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide

2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide (PubChem CID 175992525) has the molecular formula C28H31FN6OS and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide.

Molecular Properties

Compound Name2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide
PubChem CID175992525
Molecular FormulaC28H31FN6OS
Molecular Weight518.66 g/mol
Exact Mass518.23
IUPAC Name2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide
SMILESCCCC(C(N)=O)(c1cc(NC2CNC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C28H31FN6OS/c1-3-12-28(26(30)36,23-14-21(11-6-18(23)2)32-22-15-31-16-22)35-13-4-5-24-25(35)34-27(33-24)37-17-19-7-9-20(29)10-8-19/h4-11,13-14,22,31-32H,3,12,15-17H2,1-2H3,(H2,30,36)
InChIKeyHOZSSGMVTBEYTM-UHFFFAOYSA-N
XLogP4.54
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 175992530
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-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide
CID 170711061
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-[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-(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-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-6-phenylpyrimidine
CID 162640165
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3144685
2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen
CID 142549473
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide?
The IUPAC name of 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide (CID 175992525) is 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide.
What is the SMILES notation for 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide?
The canonical SMILES for 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide is CCCC(C(N)=O)(c1cc(NC2CNC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2.
What is the InChIKey of 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide?
The InChIKey is HOZSSGMVTBEYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6OS/c1-3-12-28(26(30)36,23-14-21(11-6-18(23)2)32-22-15-31-16-22)35-13-4-5-24-25(35)34-27(33-24)37-17-19-7-9-20(29)10-8-19/h4-11,13-14,22,31-32H,3,12,15-17H2,1-2H3,(H2,30,36).
What are the key properties of 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide?
2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide has a molecular weight of 518.66 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide is sourced from PubChem (CID 175992525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).