methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane

C70H66F9N15O9S — CID 159863644

IUPACmethane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane
SMILESC.COC(=O)c1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.COC(=O)c1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.COC(=O)c1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.S
InChIInChI=1S/3C23H20F3N5O3.CH4.H2S/c3*1-30-21(33)23(29-22(30)27,14-11-18(20(32)34-2)31(12-14)9-7-24)13-5-6-17(25)16(10-13)15-4-3-8-28-19(15)26;;/h3*3-6,8,10-12H,7,9H2,1-2H3,(H2,27,29);1H4;1H2/t2*23-;;;/m10.../s1
InChIKeyNRLNWJPLVGFUIF-FBKXPWLNSA-N
MW1464.44 g/mol
LogP8.59
Rot. Bonds18

About methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane

methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane (PubChem CID 159863644) has the molecular formula C70H66F9N15O9S and a molecular weight of 1464.44 g/mol. Its IUPAC name is methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane.

Molecular Properties

Compound Namemethane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane
PubChem CID159863644
Molecular FormulaC70H66F9N15O9S
Molecular Weight1464.44 g/mol
Exact Mass1463.47
IUPAC Namemethane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane
SMILESC.COC(=O)c1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.COC(=O)c1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.COC(=O)c1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.S
InChIInChI=1S/3C23H20F3N5O3.CH4.H2S/c3*1-30-21(33)23(29-22(30)27,14-11-18(20(32)34-2)31(12-14)9-7-24)13-5-6-17(25)16(10-13)15-4-3-8-28-19(15)26;;/h3*3-6,8,10-12H,7,9H2,1-2H3,(H2,27,29);1H4;1H2/t2*23-;;;/m10.../s1
InChIKeyNRLNWJPLVGFUIF-FBKXPWLNSA-N
XLogP8.59
TPSA308.43 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001464.44
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane?
The IUPAC name of methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane (CID 159863644) is methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane.
What is the SMILES notation for methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane?
The canonical SMILES for methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane is C.COC(=O)c1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.COC(=O)c1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.COC(=O)c1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.S.
What is the InChIKey of methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane?
The InChIKey is NRLNWJPLVGFUIF-FBKXPWLNSA-N. The full InChI is InChI=1S/3C23H20F3N5O3.CH4.H2S/c3*1-30-21(33)23(29-22(30)27,14-11-18(20(32)34-2)31(12-14)9-7-24)13-5-6-17(25)16(10-13)15-4-3-8-28-19(15)26;;/h3*3-6,8,10-12H,7,9H2,1-2H3,(H2,27,29);1H4;1H2/t2*23-;;;/m10.../s1.
What are the key properties of methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane?
methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane has a molecular weight of 1464.44 g/mol, XLogP of 8.59, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane is sourced from PubChem (CID 159863644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).