N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane

C98H103F5N16O7S2 — CID 157053878

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane
SMILESC#CC(CC)OCn1cc(F)c(-n2cnc3ccccc32)n1.CCCOCn1ccc(-c2cc(C)nc(NC(C)c3ccc(F)cc3)c2)n1.Cc1cc(C(=O)N(C)c2ccccc2-c2nn(COCc3ccccc3)cc2C)cc(C(F)(F)F)c1.Cc1ccc(-n2nc(-c3cnc4ccccc4c3)cc2CCCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1.S.S
InChIInChI=1S/C33H33N5O3.C28H26F3N3O2.C21H25FN4O.C16H15FN4O.2H2S/c1-22-10-14-26(15-11-22)38-27(20-30(37-38)25-19-24-6-2-4-8-29(24)35-21-25)7-3-5-9-32(40)36-31(33(34)41)18-23-12-16-28(39)17-13-23;1-19-13-22(15-23(14-19)28(29,30)31)27(35)33(3)25-12-8-7-11-24(25)26-20(2)16-34(32-26)18-36-17-21-9-5-4-6-10-21;1-4-11-27-14-26-10-9-20(25-26)18-12-15(2)23-21(13-18)24-16(3)17-5-7-19(22)8-6-17;1-3-12(4-2)22-11-20-9-13(17)16(19-20)21-10-18-14-7-5-6-8-15(14)21;;/h2,4,6,8,10-17,19-21,31,39H,3,5,7,9,18H2,1H3,(H2,34,41)(H,36,40);4-16H,17-18H2,1-3H3;5-10,12-13,16H,4,11,14H2,1-3H3,(H,23,24);1,5-10,12H,4,11H2,2H3;2*1H2
InChIKeyAANDZOHBPURSNW-UHFFFAOYSA-N
MW1776.13 g/mol
LogP19.59
Rot. Bonds31

About N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane (PubChem CID 157053878) has the molecular formula C98H103F5N16O7S2 and a molecular weight of 1776.13 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane
PubChem CID157053878
Molecular FormulaC98H103F5N16O7S2
Molecular Weight1776.13 g/mol
Exact Mass1774.76
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane
SMILESC#CC(CC)OCn1cc(F)c(-n2cnc3ccccc32)n1.CCCOCn1ccc(-c2cc(C)nc(NC(C)c3ccc(F)cc3)c2)n1.Cc1cc(C(=O)N(C)c2ccccc2-c2nn(COCc3ccccc3)cc2C)cc(C(F)(F)F)c1.Cc1ccc(-n2nc(-c3cnc4ccccc4c3)cc2CCCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1.S.S
InChIInChI=1S/C33H33N5O3.C28H26F3N3O2.C21H25FN4O.C16H15FN4O.2H2S/c1-22-10-14-26(15-11-22)38-27(20-30(37-38)25-19-24-6-2-4-8-29(24)35-21-25)7-3-5-9-32(40)36-31(33(34)41)18-23-12-16-28(39)17-13-23;1-19-13-22(15-23(14-19)28(29,30)31)27(35)33(3)25-12-8-7-11-24(25)26-20(2)16-34(32-26)18-36-17-21-9-5-4-6-10-21;1-4-11-27-14-26-10-9-20(25-26)18-12-15(2)23-21(13-18)24-16(3)17-5-7-19(22)8-6-17;1-3-12(4-2)22-11-20-9-13(17)16(19-20)21-10-18-14-7-5-6-8-15(14)21;;/h2,4,6,8,10-17,19-21,31,39H,3,5,7,9,18H2,1H3,(H2,34,41)(H,36,40);4-16H,17-18H2,1-3H3;5-10,12-13,16H,4,11,14H2,1-3H3,(H,23,24);1,5-10,12H,4,11H2,2H3;2*1H2
InChIKeyAANDZOHBPURSNW-UHFFFAOYSA-N
XLogP19.59
TPSA267.33 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001776.13
LogP ≤ 519.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane with MolForge

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Related Compounds

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;carbon dioxide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[(1S)-1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;1-[5-(3-pyrazin-2-ylpyrazol-1-yl)-3-pyridinyl]ethanone;4-pyrazol-1-ylquinoline;sulfane
CID 160724642
CID 160875530
CID 160875530

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane (CID 157053878) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane is C#CC(CC)OCn1cc(F)c(-n2cnc3ccccc32)n1.CCCOCn1ccc(-c2cc(C)nc(NC(C)c3ccc(F)cc3)c2)n1.Cc1cc(C(=O)N(C)c2ccccc2-c2nn(COCc3ccccc3)cc2C)cc(C(F)(F)F)c1.Cc1ccc(-n2nc(-c3cnc4ccccc4c3)cc2CCCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1.S.S.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane?
The InChIKey is AANDZOHBPURSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3.C28H26F3N3O2.C21H25FN4O.C16H15FN4O.2H2S/c1-22-10-14-26(15-11-22)38-27(20-30(37-38)25-19-24-6-2-4-8-29(24)35-21-25)7-3-5-9-32(40)36-31(33(34)41)18-23-12-16-28(39)17-13-23;1-19-13-22(15-23(14-19)28(29,30)31)27(35)33(3)25-12-8-7-11-24(25)26-20(2)16-34(32-26)18-36-17-21-9-5-4-6-10-21;1-4-11-27-14-26-10-9-20(25-26)18-12-15(2)23-21(13-18)24-16(3)17-5-7-19(22)8-6-17;1-3-12(4-2)22-11-20-9-13(17)16(19-20)21-10-18-14-7-5-6-8-15(14)21;;/h2,4,6,8,10-17,19-21,31,39H,3,5,7,9,18H2,1H3,(H2,34,41)(H,36,40);4-16H,17-18H2,1-3H3;5-10,12-13,16H,4,11,14H2,1-3H3,(H,23,24);1,5-10,12H,4,11H2,2H3;2*1H2.
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane has a molecular weight of 1776.13 g/mol, XLogP of 19.59, 31 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-methylphenyl)-3-quinolin-3-ylpyrazol-5-yl]pentanamide;N,3-dimethyl-N-[2-[4-methyl-1-(phenylmethoxymethyl)pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide;1-[4-fluoro-1-(pent-1-yn-3-yloxymethyl)pyrazol-3-yl]benzimidazole;N-[1-(4-fluorophenyl)ethyl]-6-methyl-4-[1-(propoxymethyl)pyrazol-3-yl]pyridin-2-amine;sulfane is sourced from PubChem (CID 157053878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).