[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone

C22H19ClFN5O2 — CID 140910069

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@@H](N)C3)c(Cl)n2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C22H19ClFN5O2/c1-26-18-8-3-13(11-17(18)24)21-27-19(22(30)28-10-9-14(25)12-28)20(23)29(21)15-4-6-16(31-2)7-5-15/h3-8,11,14H,9-10,12,25H2,2H3/t14-/m1/s1
InChIKeyHCUKNGSHNPYOTO-CQSZACIVSA-N
MW439.88 g/mol
LogP4.06
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone (PubChem CID 140910069) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
PubChem CID140910069
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@@H](N)C3)c(Cl)n2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C22H19ClFN5O2/c1-26-18-8-3-13(11-17(18)24)21-27-19(22(30)28-10-9-14(25)12-28)20(23)29(21)15-4-6-16(31-2)7-5-15/h3-8,11,14H,9-10,12,25H2,2H3/t14-/m1/s1
InChIKeyHCUKNGSHNPYOTO-CQSZACIVSA-N
XLogP4.06
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.06
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]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140909894
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745416
[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 140909914
[(3R)-3-aminopiperidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140910036
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140910087
[(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone
CID 140909827
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
[(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]-[2-(3-fluoro-4-isocyanophenyl)-1-(5-fluoro-6-methoxy-3-pyridinyl)-5-methylimidazol-4-yl]methanone
CID 140909933
[(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone
CID 140909929
[(3S)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140910046
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745371

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone (CID 140910069) is [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@@H](N)C3)c(Cl)n2-c2ccc(OC)cc2)cc1F.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone?
The InChIKey is HCUKNGSHNPYOTO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-26-18-8-3-13(11-17(18)24)21-27-19(22(30)28-10-9-14(25)12-28)20(23)29(21)15-4-6-16(31-2)7-5-15/h3-8,11,14H,9-10,12,25H2,2H3/t14-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone has a molecular weight of 439.88 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone is sourced from PubChem (CID 140910069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).