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

C29H33FN6OS — CID 170710986

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide
SMILESCCC(C(=O)Nc1cc(NC2CCNCC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C29H33FN6OS/c1-3-26(28(37)33-25-17-23(11-6-19(25)2)32-22-12-14-31-15-13-22)36-16-4-5-24-27(36)35-29(34-24)38-18-20-7-9-21(30)10-8-20/h4-11,16-17,22,26,31-32H,3,12-15,18H2,1-2H3,(H,33,37)
InChIKeyAJQAJQJBIOADSA-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.88
Rot. Bonds9

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

2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide (PubChem CID 170710986) has the molecular formula C29H33FN6OS and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide
PubChem CID170710986
Molecular FormulaC29H33FN6OS
Molecular Weight532.69 g/mol
Exact Mass532.24
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide
SMILESCCC(C(=O)Nc1cc(NC2CCNCC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C29H33FN6OS/c1-3-26(28(37)33-25-17-23(11-6-19(25)2)32-22-12-14-31-15-13-22)36-16-4-5-24-27(36)35-29(34-24)38-18-20-7-9-21(30)10-8-20/h4-11,16-17,22,26,31-32H,3,12-15,18H2,1-2H3,(H,33,37)
InChIKeyAJQAJQJBIOADSA-UHFFFAOYSA-N
XLogP5.88
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.88
H-Bond Donors ≤ 53
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
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
2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 175992530
N-(5-chloro-2-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 20908566
N-[4-methyl-3-(piperidin-4-ylamino)phenyl]propanamide
CID 61016600
N-[2-methyl-5-(pyrazol-1-ylmethyl)phenyl]piperidin-4-amine
CID 175267234

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-(piperidin-4-ylamino)phenyl]butanamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide (CID 170710986) is 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-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-(piperidin-4-ylamino)phenyl]butanamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide is CCC(C(=O)Nc1cc(NC2CCNCC2)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-(piperidin-4-ylamino)phenyl]butanamide?
The InChIKey is AJQAJQJBIOADSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6OS/c1-3-26(28(37)33-25-17-23(11-6-19(25)2)32-22-12-14-31-15-13-22)36-16-4-5-24-27(36)35-29(34-24)38-18-20-7-9-21(30)10-8-20/h4-11,16-17,22,26,31-32H,3,12-15,18H2,1-2H3,(H,33,37).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide has a molecular weight of 532.69 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 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-(piperidin-4-ylamino)phenyl]butanamide is sourced from PubChem (CID 170710986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).