[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone

C23H20FN7O — CID 140910059

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)cn2-c2ccc3cn(C)nc3c2)cc1F
InChIInChI=1S/C23H20FN7O/c1-26-19-6-4-14(9-18(19)24)22-27-21(23(32)30-8-7-16(25)12-30)13-31(22)17-5-3-15-11-29(2)28-20(15)10-17/h3-6,9-11,13,16H,7-8,12,25H2,2H3/t16-/m0/s1
InChIKeyVGIJZRBKELCEGD-INIZCTEOSA-N
MW429.46 g/mol
LogP3.29
Rot. Bonds3

About [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone (PubChem CID 140910059) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone
PubChem CID140910059
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)cn2-c2ccc3cn(C)nc3c2)cc1F
InChIInChI=1S/C23H20FN7O/c1-26-19-6-4-14(9-18(19)24)22-27-21(23(32)30-8-7-16(25)12-30)13-31(22)17-5-3-15-11-29(2)28-20(15)10-17/h3-6,9-11,13,16H,7-8,12,25H2,2H3/t16-/m0/s1
InChIKeyVGIJZRBKELCEGD-INIZCTEOSA-N
XLogP3.29
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 140910117
[(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140909938
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745506
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140910015
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(2-methylindazol-6-yl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745808
[(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone
CID 140909850
[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
CID 140910069
[(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
[(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
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140909894
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 118642934
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140910087

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone (CID 140910059) is [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)cn2-c2ccc3cn(C)nc3c2)cc1F.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone?
The InChIKey is VGIJZRBKELCEGD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-26-19-6-4-14(9-18(19)24)22-27-21(23(32)30-8-7-16(25)12-30)13-31(22)17-5-3-15-11-29(2)28-20(15)10-17/h3-6,9-11,13,16H,7-8,12,25H2,2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone has a molecular weight of 429.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone is sourced from PubChem (CID 140910059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).