(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide

C57H48F6N6O11S2 — CID 161360718

IUPAC(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide
SMILESC[C@@H](O)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)C2=Nc3ccccc3C2)ccc1F.C[C@@H](OC1CCCCO1)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)C2=Nc3ccccc3C2)ccc1F
InChIInChI=1S/C31H28F3N3O6S.C26H20F3N3O5S/c1-17(43-27-8-4-5-13-42-27)31(35)37-44(40,41)26-15-19(9-11-23(26)34)29(38)28(25-14-18-6-2-3-7-24(18)36-25)30(39)21-16-20(32)10-12-22(21)33;1-13(33)26(30)32-38(36,37)22-11-15(6-8-19(22)29)24(34)23(21-10-14-4-2-3-5-20(14)31-21)25(35)17-12-16(27)7-9-18(17)28/h2-3,6-7,9-12,15-17,27,38H,4-5,8,13-14H2,1H3,(H2,35,37);2-9,11-13,33-34H,10H2,1H3,(H2,30,32)/t17-,27?;13-/m11/s1
InChIKeyDVMDSXNGPDBPHH-ODTPZAFUSA-N
MW1171.16 g/mol
LogP9.57
Rot. Bonds16

About (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide

(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide (PubChem CID 161360718) has the molecular formula C57H48F6N6O11S2 and a molecular weight of 1171.16 g/mol. Its IUPAC name is (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide.

Molecular Properties

Compound Name(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide
PubChem CID161360718
Molecular FormulaC57H48F6N6O11S2
Molecular Weight1171.16 g/mol
Exact Mass1170.27
IUPAC Name(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide
SMILESC[C@@H](O)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)C2=Nc3ccccc3C2)ccc1F.C[C@@H](OC1CCCCO1)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)C2=Nc3ccccc3C2)ccc1F
InChIInChI=1S/C31H28F3N3O6S.C26H20F3N3O5S/c1-17(43-27-8-4-5-13-42-27)31(35)37-44(40,41)26-15-19(9-11-23(26)34)29(38)28(25-14-18-6-2-3-7-24(18)36-25)30(39)21-16-20(32)10-12-22(21)33;1-13(33)26(30)32-38(36,37)22-11-15(6-8-19(22)29)24(34)23(21-10-14-4-2-3-5-20(14)31-21)25(35)17-12-16(27)7-9-18(17)28/h2-3,6-7,9-12,15-17,27,38H,4-5,8,13-14H2,1H3,(H2,35,37);2-9,11-13,33-34H,10H2,1H3,(H2,30,32)/t17-,27?;13-/m11/s1
InChIKeyDVMDSXNGPDBPHH-ODTPZAFUSA-N
XLogP9.57
TPSA283.05 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.16
LogP ≤ 59.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide?
The IUPAC name of (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide (CID 161360718) is (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide.
What is the SMILES notation for (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide?
The canonical SMILES for (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide is C[C@@H](O)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)C2=Nc3ccccc3C2)ccc1F.C[C@@H](OC1CCCCO1)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)C2=Nc3ccccc3C2)ccc1F.
What is the InChIKey of (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide?
The InChIKey is DVMDSXNGPDBPHH-ODTPZAFUSA-N. The full InChI is InChI=1S/C31H28F3N3O6S.C26H20F3N3O5S/c1-17(43-27-8-4-5-13-42-27)31(35)37-44(40,41)26-15-19(9-11-23(26)34)29(38)28(25-14-18-6-2-3-7-24(18)36-25)30(39)21-16-20(32)10-12-22(21)33;1-13(33)26(30)32-38(36,37)22-11-15(6-8-19(22)29)24(34)23(21-10-14-4-2-3-5-20(14)31-21)25(35)17-12-16(27)7-9-18(17)28/h2-3,6-7,9-12,15-17,27,38H,4-5,8,13-14H2,1H3,(H2,35,37);2-9,11-13,33-34H,10H2,1H3,(H2,30,32)/t17-,27?;13-/m11/s1.
What are the key properties of (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide?
(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide has a molecular weight of 1171.16 g/mol, XLogP of 9.57, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide;(2R)-N'-[5-[3-(2,5-difluorophenyl)-1-hydroxy-2-(3H-indol-2-yl)-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-(oxan-2-yloxy)propanimidamide is sourced from PubChem (CID 161360718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).