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

C29H30F2N6O5S — CID 66868212

IUPACbenzyl 3-[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(C4CCCN(C(=O)OCc5ccccc5)C4)[nH]c3c2)c1F
InChIInChI=1S/C29H30F2N6O5S/c1-2-13-43(40,41)36-22-11-10-21(30)24(25(22)31)28(38)33-20-14-23-27(32-15-20)35-26(34-23)19-9-6-12-37(16-19)29(39)42-17-18-7-4-3-5-8-18/h3-5,7-8,10-11,14-15,19,36H,2,6,9,12-13,16-17H2,1H3,(H,33,38)(H,32,34,35)
InChIKeyVJSJOSRPQIGYJD-UHFFFAOYSA-N
MW612.66 g/mol
LogP5.16
Rot. Bonds9

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

benzyl 3-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 66868212) has the molecular formula C29H30F2N6O5S and a molecular weight of 612.66 g/mol. Its IUPAC name is benzyl 3-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID66868212
Molecular FormulaC29H30F2N6O5S
Molecular Weight612.66 g/mol
Exact Mass612.20
IUPAC Namebenzyl 3-[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(C4CCCN(C(=O)OCc5ccccc5)C4)[nH]c3c2)c1F
InChIInChI=1S/C29H30F2N6O5S/c1-2-13-43(40,41)36-22-11-10-21(30)24(25(22)31)28(38)33-20-14-23-27(32-15-20)35-26(34-23)19-9-6-12-37(16-19)29(39)42-17-18-7-4-3-5-8-18/h3-5,7-8,10-11,14-15,19,36H,2,6,9,12-13,16-17H2,1H3,(H,33,38)(H,32,34,35)
InChIKeyVJSJOSRPQIGYJD-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 3-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate (CID 66868212) is benzyl 3-[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 3-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[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(C4CCCN(C(=O)OCc5ccccc5)C4)[nH]c3c2)c1F.
What is the InChIKey of benzyl 3-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is VJSJOSRPQIGYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O5S/c1-2-13-43(40,41)36-22-11-10-21(30)24(25(22)31)28(38)33-20-14-23-27(32-15-20)35-26(34-23)19-9-6-12-37(16-19)29(39)42-17-18-7-4-3-5-8-18/h3-5,7-8,10-11,14-15,19,36H,2,6,9,12-13,16-17H2,1H3,(H,33,38)(H,32,34,35).
What are the key properties of benzyl 3-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
benzyl 3-[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 3-[6-[[2,6-difluoro-3-(propylsulfonylamino)benzoyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66868212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).