(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate

C41H35F5N6O5S — CID 155424994

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N3CCC[C@H]3C(=O)NC3CCC(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)CC3)c2c1
InChIInChI=1S/C41H35F5N6O5S/c1-47-38(53)27-8-2-3-10-31(27)58-25-16-17-26-28(18-15-23-7-4-5-19-48-23)50-52(30(26)21-25)41(56)51-20-6-9-29(51)39(54)49-24-13-11-22(12-14-24)40(55)57-37-35(45)33(43)32(42)34(44)36(37)46/h2-5,7-8,10,15-19,21-22,24,29H,6,9,11-14,20H2,1H3,(H,47,53)(H,49,54)/b18-15+/t22?,24?,29-/m0/s1
InChIKeyXILHWDXODGZMRF-LTDBCQLOSA-N
MW818.83 g/mol
LogP7.52
Rot. Bonds9

About (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate

(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 155424994) has the molecular formula C41H35F5N6O5S and a molecular weight of 818.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID155424994
Molecular FormulaC41H35F5N6O5S
Molecular Weight818.83 g/mol
Exact Mass818.23
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N3CCC[C@H]3C(=O)NC3CCC(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)CC3)c2c1
InChIInChI=1S/C41H35F5N6O5S/c1-47-38(53)27-8-2-3-10-31(27)58-25-16-17-26-28(18-15-23-7-4-5-19-48-23)50-52(30(26)21-25)41(56)51-20-6-9-29(51)39(54)49-24-13-11-22(12-14-24)40(55)57-37-35(45)33(43)32(42)34(44)36(37)46/h2-5,7-8,10,15-19,21-22,24,29H,6,9,11-14,20H2,1H3,(H,47,53)(H,49,54)/b18-15+/t22?,24?,29-/m0/s1
InChIKeyXILHWDXODGZMRF-LTDBCQLOSA-N
XLogP7.52
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.83
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate (CID 155424994) is (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N3CCC[C@H]3C(=O)NC3CCC(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)CC3)c2c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is XILHWDXODGZMRF-LTDBCQLOSA-N. The full InChI is InChI=1S/C41H35F5N6O5S/c1-47-38(53)27-8-2-3-10-31(27)58-25-16-17-26-28(18-15-23-7-4-5-19-48-23)50-52(30(26)21-25)41(56)51-20-6-9-29(51)39(54)49-24-13-11-22(12-14-24)40(55)57-37-35(45)33(43)32(42)34(44)36(37)46/h2-5,7-8,10,15-19,21-22,24,29H,6,9,11-14,20H2,1H3,(H,47,53)(H,49,54)/b18-15+/t22?,24?,29-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 818.83 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 155424994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).