[(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane

C85H93Cl5F5N17O11S4 — CID 158633941

IUPAC[(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane
SMILESCCC(CC)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(F)cn3)c21.CC[C@@H](CO)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(OC)cc3)c21.CC[C@@H](COC(=O)[C@@H](N)C(C)C)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(F)c(F)c3)c21.C[C@@H](CCO)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(F)cc3)c21.O=c1[nH]c2ncc(Cl)c(-c3ccc(F)cc3)c2n1CCCO.S.S.S.S
InChIInChI=1S/C21H23ClF2N4O3.C17H18ClN3O3.C16H16ClFN4O.C16H15ClFN3O2.C15H13ClFN3O2.4H2S/c1-4-12(9-31-20(29)17(25)10(2)3)28-18-16(11-5-6-14(23)15(24)7-11)13(22)8-26-19(18)27-21(28)30;1-3-11(9-22)21-15-14(10-4-6-12(24-2)7-5-10)13(18)8-19-16(15)20-17(21)23;1-3-10(4-2)22-14-13(12-6-5-9(18)7-19-12)11(17)8-20-15(14)21-16(22)23;1-9(6-7-22)21-14-13(10-2-4-11(18)5-3-10)12(17)8-19-15(14)20-16(21)23;16-11-8-18-14-13(20(6-1-7-21)15(22)19-14)12(11)9-2-4-10(17)5-3-9;;;;/h5-8,10,12,17H,4,9,25H2,1-3H3,(H,26,27,30);4-8,11,22H,3,9H2,1-2H3,(H,19,20,23);5-8,10H,3-4H2,1-2H3,(H,20,21,23);2-5,8-9,22H,6-7H2,1H3,(H,19,20,23);2-5,8,21H,1,6-7H2,(H,18,19,22);4*1H2/t12-,17-;11-;;9-;;;;;/m00.0...../s1
InChIKeyHZNNQPWHYGDSBG-IQCQFZPCSA-N
MW1929.31 g/mol
LogP16.88
Rot. Bonds24

About [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane

[(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane (PubChem CID 158633941) has the molecular formula C85H93Cl5F5N17O11S4 and a molecular weight of 1929.31 g/mol. Its IUPAC name is [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane.

Molecular Properties

Compound Name[(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane
PubChem CID158633941
Molecular FormulaC85H93Cl5F5N17O11S4
Molecular Weight1929.31 g/mol
Exact Mass1925.45
IUPAC Name[(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane
SMILESCCC(CC)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(F)cn3)c21.CC[C@@H](CO)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(OC)cc3)c21.CC[C@@H](COC(=O)[C@@H](N)C(C)C)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(F)c(F)c3)c21.C[C@@H](CCO)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(F)cc3)c21.O=c1[nH]c2ncc(Cl)c(-c3ccc(F)cc3)c2n1CCCO.S.S.S.S
InChIInChI=1S/C21H23ClF2N4O3.C17H18ClN3O3.C16H16ClFN4O.C16H15ClFN3O2.C15H13ClFN3O2.4H2S/c1-4-12(9-31-20(29)17(25)10(2)3)28-18-16(11-5-6-14(23)15(24)7-11)13(22)8-26-19(18)27-21(28)30;1-3-11(9-22)21-15-14(10-4-6-12(24-2)7-5-10)13(18)8-19-16(15)20-17(21)23;1-3-10(4-2)22-14-13(12-6-5-9(18)7-19-12)11(17)8-20-15(14)21-16(22)23;1-9(6-7-22)21-14-13(10-2-4-11(18)5-3-10)12(17)8-19-15(14)20-16(21)23;16-11-8-18-14-13(20(6-1-7-21)15(22)19-14)12(11)9-2-4-10(17)5-3-9;;;;/h5-8,10,12,17H,4,9,25H2,1-3H3,(H,26,27,30);4-8,11,22H,3,9H2,1-2H3,(H,19,20,23);5-8,10H,3-4H2,1-2H3,(H,20,21,23);2-5,8-9,22H,6-7H2,1H3,(H,19,20,23);2-5,8,21H,1,6-7H2,(H,18,19,22);4*1H2/t12-,17-;11-;;9-;;;;;/m00.0...../s1
InChIKeyHZNNQPWHYGDSBG-IQCQFZPCSA-N
XLogP16.88
TPSA388.53 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms127
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001929.31
LogP ≤ 516.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane?
The IUPAC name of [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane (CID 158633941) is [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane.
What is the SMILES notation for [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane?
The canonical SMILES for [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane is CCC(CC)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(F)cn3)c21.CC[C@@H](CO)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(OC)cc3)c21.CC[C@@H](COC(=O)[C@@H](N)C(C)C)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(F)c(F)c3)c21.C[C@@H](CCO)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(F)cc3)c21.O=c1[nH]c2ncc(Cl)c(-c3ccc(F)cc3)c2n1CCCO.S.S.S.S.
What is the InChIKey of [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane?
The InChIKey is HZNNQPWHYGDSBG-IQCQFZPCSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3.C17H18ClN3O3.C16H16ClFN4O.C16H15ClFN3O2.C15H13ClFN3O2.4H2S/c1-4-12(9-31-20(29)17(25)10(2)3)28-18-16(11-5-6-14(23)15(24)7-11)13(22)8-26-19(18)27-21(28)30;1-3-11(9-22)21-15-14(10-4-6-12(24-2)7-5-10)13(18)8-19-16(15)20-17(21)23;1-3-10(4-2)22-14-13(12-6-5-9(18)7-19-12)11(17)8-20-15(14)21-16(22)23;1-9(6-7-22)21-14-13(10-2-4-11(18)5-3-10)12(17)8-19-15(14)20-16(21)23;16-11-8-18-14-13(20(6-1-7-21)15(22)19-14)12(11)9-2-4-10(17)5-3-9;;;;/h5-8,10,12,17H,4,9,25H2,1-3H3,(H,26,27,30);4-8,11,22H,3,9H2,1-2H3,(H,19,20,23);5-8,10H,3-4H2,1-2H3,(H,20,21,23);2-5,8-9,22H,6-7H2,1H3,(H,19,20,23);2-5,8,21H,1,6-7H2,(H,18,19,22);4*1H2/t12-,17-;11-;;9-;;;;;/m00.0...../s1.
What are the key properties of [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane?
[(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane has a molecular weight of 1929.31 g/mol, XLogP of 16.88, 24 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-chloro-7-(3,4-difluorophenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]butyl] (2S)-2-amino-3-methylbutanoate;6-chloro-7-(4-fluorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(4-fluorophenyl)-1-(3-hydroxypropyl)-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-(5-fluoro-2-pyridinyl)-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-1-[(2S)-1-hydroxybutan-2-yl]-7-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one;sulfane is sourced from PubChem (CID 158633941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).