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

C23H20F3N5O3 — CID 15948984

IUPACmethyl 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
SMILESCOC(=O)c1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C23H20F3N5O3/c1-30-21(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/h3-6,8,10-12H,7,9H2,1-2H3,(H2,27,29)/t23-/m0/s1
InChIKeyGEDIRCSIQHBSKU-QHCPKHFHSA-N
MW471.44 g/mol
LogP2.61
Rot. Bonds6

About 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-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 15948984) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID15948984
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C23H20F3N5O3/c1-30-21(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/h3-6,8,10-12H,7,9H2,1-2H3,(H2,27,29)/t23-/m0/s1
InChIKeyGEDIRCSIQHBSKU-QHCPKHFHSA-N
XLogP2.61
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 15948984) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of 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?
The InChIKey is GEDIRCSIQHBSKU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-30-21(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/h3-6,8,10-12H,7,9H2,1-2H3,(H2,27,29)/t23-/m0/s1.
What are the key properties of 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-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 471.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15948984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).