benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate

C29H30F2N6O5S — CID 66868113

IUPACbenzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(C4CCN(C(=O)OCc5ccccc5)CC4)[nH]c3c2)c1F
InChIInChI=1S/C29H30F2N6O5S/c1-2-14-43(40,41)36-22-9-8-21(30)24(25(22)31)28(38)33-20-15-23-27(32-16-20)35-26(34-23)19-10-12-37(13-11-19)29(39)42-17-18-6-4-3-5-7-18/h3-9,15-16,19,36H,2,10-14,17H2,1H3,(H,33,38)(H,32,34,35)
InChIKeyORHQGTJMORUVNX-UHFFFAOYSA-N
MW612.66 g/mol
LogP5.16
Rot. Bonds9

About benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate

benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 66868113) has the molecular formula C29H30F2N6O5S and a molecular weight of 612.66 g/mol. Its IUPAC name is benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID66868113
Molecular FormulaC29H30F2N6O5S
Molecular Weight612.66 g/mol
Exact Mass612.20
IUPAC Namebenzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(C4CCN(C(=O)OCc5ccccc5)CC4)[nH]c3c2)c1F
InChIInChI=1S/C29H30F2N6O5S/c1-2-14-43(40,41)36-22-9-8-21(30)24(25(22)31)28(38)33-20-15-23-27(32-16-20)35-26(34-23)19-10-12-37(13-11-19)29(39)42-17-18-6-4-3-5-7-18/h3-9,15-16,19,36H,2,10-14,17H2,1H3,(H,33,38)(H,32,34,35)
InChIKeyORHQGTJMORUVNX-UHFFFAOYSA-N
XLogP5.16
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate (CID 66868113) is benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(C4CCN(C(=O)OCc5ccccc5)CC4)[nH]c3c2)c1F.
What is the InChIKey of benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is ORHQGTJMORUVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O5S/c1-2-14-43(40,41)36-22-9-8-21(30)24(25(22)31)28(38)33-20-15-23-27(32-16-20)35-26(34-23)19-10-12-37(13-11-19)29(39)42-17-18-6-4-3-5-7-18/h3-9,15-16,19,36H,2,10-14,17H2,1H3,(H,33,38)(H,32,34,35).
What are the key properties of benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 612.66 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66868113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).