[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone

C24H24FN5O2 — CID 140909914

IUPAC[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](NC)C3)c(C)n2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C24H24FN5O2/c1-15-22(24(31)29-12-11-17(14-29)26-2)28-23(16-5-10-21(27-3)20(25)13-16)30(15)18-6-8-19(32-4)9-7-18/h5-10,13,17,26H,11-12,14H2,1-2,4H3/t17-/m0/s1
InChIKeyVPHXXLSPOYCVEM-KRWDZBQOSA-N
MW433.49 g/mol
LogP3.98
Rot. Bonds5

About [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone

[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 140909914) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID140909914
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](NC)C3)c(C)n2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C24H24FN5O2/c1-15-22(24(31)29-12-11-17(14-29)26-2)28-23(16-5-10-21(27-3)20(25)13-16)30(15)18-6-8-19(32-4)9-7-18/h5-10,13,17,26H,11-12,14H2,1-2,4H3/t17-/m0/s1
InChIKeyVPHXXLSPOYCVEM-KRWDZBQOSA-N
XLogP3.98
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
CID 140910069
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140909894
[1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 140909848
[1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 140910093
[(3S)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(5-fluoro-6-methoxy-3-pyridinyl)-5-methylimidazol-4-yl]methanone
CID 140909933
[1-(3-fluoro-2,6-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 140910085
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140910015
[(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone
CID 140909850
[(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140909938
[(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone
CID 140909929
2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile
CID 135326419
[(3S)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140910046

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone (CID 140909914) is [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](NC)C3)c(C)n2-c2ccc(OC)cc2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is VPHXXLSPOYCVEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-15-22(24(31)29-12-11-17(14-29)26-2)28-23(16-5-10-21(27-3)20(25)13-16)30(15)18-6-8-19(32-4)9-7-18/h5-10,13,17,26H,11-12,14H2,1-2,4H3/t17-/m0/s1.
What are the key properties of [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 433.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 140909914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).