tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate

C26H27ClN6O5S — CID 22485224

IUPACtert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ncc(NC(=O)OC(C)(C)C)cc4Cl)c3n2)cc1
InChIInChI=1S/C26H27ClN6O5S/c1-15-6-8-18(9-7-15)39(36,37)32-24(34)21-11-10-20-23(31-21)33(16(2)29-20)14-22-19(27)12-17(13-28-22)30-25(35)38-26(3,4)5/h6-13H,14H2,1-5H3,(H,30,35)(H,32,34)
InChIKeyZBDIWOLTGBSBPD-UHFFFAOYSA-N
MW571.06 g/mol
LogP4.61
Rot. Bonds6

About tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate

tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate (PubChem CID 22485224) has the molecular formula C26H27ClN6O5S and a molecular weight of 571.06 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate
PubChem CID22485224
Molecular FormulaC26H27ClN6O5S
Molecular Weight571.06 g/mol
Exact Mass570.15
IUPAC Nametert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ncc(NC(=O)OC(C)(C)C)cc4Cl)c3n2)cc1
InChIInChI=1S/C26H27ClN6O5S/c1-15-6-8-18(9-7-15)39(36,37)32-24(34)21-11-10-20-23(31-21)33(16(2)29-20)14-22-19(27)12-17(13-28-22)30-25(35)38-26(3,4)5/h6-13H,14H2,1-5H3,(H,30,35)(H,32,34)
InChIKeyZBDIWOLTGBSBPD-UHFFFAOYSA-N
XLogP4.61
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.06
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485067
3-[[2-chloro-4-(methylamino)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485047
3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485051
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388186
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485131
3-[[2-chloro-4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388018
methyl 3-[(3,5-dichloro-2-pyridinyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22485014
3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22387921
N-(benzenesulfonyl)-3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388532
tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate
CID 22484977
propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate
CID 22485231
propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate
CID 22485197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate (CID 22485224) is tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate is Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ncc(NC(=O)OC(C)(C)C)cc4Cl)c3n2)cc1.
What is the InChIKey of tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate?
The InChIKey is ZBDIWOLTGBSBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O5S/c1-15-6-8-18(9-7-15)39(36,37)32-24(34)21-11-10-20-23(31-21)33(16(2)29-20)14-22-19(27)12-17(13-28-22)30-25(35)38-26(3,4)5/h6-13H,14H2,1-5H3,(H,30,35)(H,32,34).
What are the key properties of tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate?
tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate has a molecular weight of 571.06 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 22485224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).