methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethylpyrrole-2-carboxylate

C23H21F2N5O3 — CID 15949186

IUPACmethyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C(=O)OC
InChIInChI=1S/C23H21F2N5O3/c1-4-30-12-14(11-18(30)20(31)33-3)23(21(32)29(2)22(26)28-23)13-7-8-17(24)16(10-13)15-6-5-9-27-19(15)25/h5-12H,4H2,1-3H3,(H2,26,28)/t23-/m0/s1
InChIKeyRTPIOSNDGNDPQF-QHCPKHFHSA-N
MW453.45 g/mol
LogP2.67
Rot. Bonds5

About methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethylpyrrole-2-carboxylate

methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethylpyrrole-2-carboxylate (PubChem CID 15949186) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 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-ethylpyrrole-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-ethylpyrrole-2-carboxylate
PubChem CID15949186
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Namemethyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C(=O)OC
InChIInChI=1S/C23H21F2N5O3/c1-4-30-12-14(11-18(30)20(31)33-3)23(21(32)29(2)22(26)28-23)13-7-8-17(24)16(10-13)15-6-5-9-27-19(15)25/h5-12H,4H2,1-3H3,(H2,26,28)/t23-/m0/s1
InChIKeyRTPIOSNDGNDPQF-QHCPKHFHSA-N
XLogP2.67
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.67
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-ethylpyrrole-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-ethylpyrrole-2-carboxylate (CID 15949186) is methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethylpyrrole-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-ethylpyrrole-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-ethylpyrrole-2-carboxylate is CCn1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C(=O)OC.
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-ethylpyrrole-2-carboxylate?
The InChIKey is RTPIOSNDGNDPQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-4-30-12-14(11-18(30)20(31)33-3)23(21(32)29(2)22(26)28-23)13-7-8-17(24)16(10-13)15-6-5-9-27-19(15)25/h5-12H,4H2,1-3H3,(H2,26,28)/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-ethylpyrrole-2-carboxylate?
methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethylpyrrole-2-carboxylate has a molecular weight of 453.45 g/mol, XLogP of 2.67, 5 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-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 15949186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).