[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

About [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (PubChem CID 170734339) has the molecular formula C23H23F6N5O2S and a molecular weight of 547.53 g/mol. Its IUPAC name is [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name	[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
PubChem CID	170734339
Molecular Formula	C23H23F6N5O2S
Molecular Weight	547.53 g/mol
Exact Mass	547.15
IUPAC Name	[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
SMILES	Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3nc(C45CC(O)(C4)C5)[nH]c23)CC1
InChI	InChI=1S/C23H23F6N5O2S/c24-15-8-31-19-18(32-21(33-19)22-9-23(36,10-22)11-22)17(15)12-3-5-34(6-4-12)20(35)14-2-1-13(7-16(14)30)37(25,26,27,28)29/h1-2,7-8,12,36H,3-6,9-11,30H2,(H,31,32,33)
InChIKey	QQBGNDZGZCBZED-UHFFFAOYSA-N
XLogP	5.52
TPSA	108.13 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (CID 170734339) is [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The canonical SMILES for [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3nc(C45CC(O)(C4)C5)[nH]c23)CC1.

What is the InChIKey of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The InChIKey is QQBGNDZGZCBZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N5O2S/c24-15-8-31-19-18(32-21(33-19)22-9-23(36,10-22)11-22)17(15)12-3-5-34(6-4-12)20(35)14-2-1-13(7-16(14)30)37(25,26,27,28)29/h1-2,7-8,12,36H,3-6,9-11,30H2,(H,31,32,33).

What are the key properties of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone has a molecular weight of 547.53 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 170734339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).