1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone

C25H24FN7O — CID 163821170

IUPAC1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-c2nn(CC(=O)N3CCC[C@@H](N)C3)cc2-c2ccc3c(cnn3C)c2)cc1F
InChIInChI=1S/C25H24FN7O/c1-28-22-7-5-17(11-21(22)26)25-20(16-6-8-23-18(10-16)12-29-31(23)2)14-33(30-25)15-24(34)32-9-3-4-19(27)13-32/h5-8,10-12,14,19H,3-4,9,13,15,27H2,2H3/t19-/m1/s1
InChIKeyNVNGMBJYRHZPQL-LJQANCHMSA-N
MW457.51 g/mol
LogP3.74
Rot. Bonds4

About 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone

1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone (PubChem CID 163821170) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone
PubChem CID163821170
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-c2nn(CC(=O)N3CCC[C@@H](N)C3)cc2-c2ccc3c(cnn3C)c2)cc1F
InChIInChI=1S/C25H24FN7O/c1-28-22-7-5-17(11-21(22)26)25-20(16-6-8-23-18(10-16)12-29-31(23)2)14-33(30-25)15-24(34)32-9-3-4-19(27)13-32/h5-8,10-12,14,19H,3-4,9,13,15,27H2,2H3/t19-/m1/s1
InChIKeyNVNGMBJYRHZPQL-LJQANCHMSA-N
XLogP3.74
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.74
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-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone
CID 163725775
[(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140909938
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide
CID 140909983
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone
CID 140909847
[(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]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone
CID 140910059
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
CID 171735135
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]thiophen-2-yl]methanone
CID 171735272
[(3S)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(5-fluoro-6-methoxy-3-pyridinyl)-5-methylimidazol-4-yl]methanone
CID 140909933
[(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-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-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone
CID 140909929

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone (CID 163821170) is 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone is [C-]#[N+]c1ccc(-c2nn(CC(=O)N3CCC[C@@H](N)C3)cc2-c2ccc3c(cnn3C)c2)cc1F.
What is the InChIKey of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone?
The InChIKey is NVNGMBJYRHZPQL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-28-22-7-5-17(11-21(22)26)25-20(16-6-8-23-18(10-16)12-29-31(23)2)14-33(30-25)15-24(34)32-9-3-4-19(27)13-32/h5-8,10-12,14,19H,3-4,9,13,15,27H2,2H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone?
1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone has a molecular weight of 457.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 163821170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).