[4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone

C23H26F5N5OS — CID 170734633

IUPAC[4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(S(F)(F)(F)(F)F)cc1)N1CCC(c2ccnc3nc(C4CCNCC4)[nH]c23)CC1
InChIInChI=1S/C23H26F5N5OS/c24-35(25,26,27,28)18-3-1-17(2-4-18)23(34)33-13-8-15(9-14-33)19-7-12-30-22-20(19)31-21(32-22)16-5-10-29-11-6-16/h1-4,7,12,15-16,29H,5-6,8-11,13-14H2,(H,30,31,32)
InChIKeyIFACAHGYYJWLHS-UHFFFAOYSA-N
MW515.55 g/mol
LogP6.10
Rot. Bonds4

About [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone

[4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone (PubChem CID 170734633) has the molecular formula C23H26F5N5OS and a molecular weight of 515.55 g/mol. Its IUPAC name is [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone
PubChem CID170734633
Molecular FormulaC23H26F5N5OS
Molecular Weight515.55 g/mol
Exact Mass515.18
IUPAC Name[4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(S(F)(F)(F)(F)F)cc1)N1CCC(c2ccnc3nc(C4CCNCC4)[nH]c23)CC1
InChIInChI=1S/C23H26F5N5OS/c24-35(25,26,27,28)18-3-1-17(2-4-18)23(34)33-13-8-15(9-14-33)19-7-12-30-22-20(19)31-21(32-22)16-5-10-29-11-6-16/h1-4,7,12,15-16,29H,5-6,8-11,13-14H2,(H,30,31,32)
InChIKeyIFACAHGYYJWLHS-UHFFFAOYSA-N
XLogP6.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-[(2R)-morpholin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
CID 170734051
[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734259
ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
CID 170734284
[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(2,2,2-trifluoroethyl)phenyl]methanone
CID 170734267
[4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
CID 176889379
[4-[2-[(2S)-azetidin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173885
tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 170734136
[4-[2-[(2R)-piperazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174174011
[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone
CID 177249394
[4-[2-[(2S)-oxolan-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173816
[4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 175994345
tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate
CID 175994299

Frequently Asked Questions

What is the IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone (CID 170734633) is [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone is O=C(c1ccc(S(F)(F)(F)(F)F)cc1)N1CCC(c2ccnc3nc(C4CCNCC4)[nH]c23)CC1.
What is the InChIKey of [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone?
The InChIKey is IFACAHGYYJWLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N5OS/c24-35(25,26,27,28)18-3-1-17(2-4-18)23(34)33-13-8-15(9-14-33)19-7-12-30-22-20(19)31-21(32-22)16-5-10-29-11-6-16/h1-4,7,12,15-16,29H,5-6,8-11,13-14H2,(H,30,31,32).
What are the key properties of [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone?
[4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone has a molecular weight of 515.55 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 170734633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).