N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide

C26H27FN6O2 — CID 139333231

IUPACN-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide
SMILES[H]/N=C(\C)[C@@]1(C2CC2)CCN(c2cc(F)nc(NC(=O)Cc3cccc(-c4cnn(C)c4)c3)c2)C1=O
InChIInChI=1S/C26H27FN6O2/c1-16(28)26(20-6-7-20)8-9-33(25(26)35)21-12-22(27)30-23(13-21)31-24(34)11-17-4-3-5-18(10-17)19-14-29-32(2)15-19/h3-5,10,12-15,20,28H,6-9,11H2,1-2H3,(H,30,31,34)/b28-16+/t26-/m1/s1
InChIKeyXNSHRWRMYVGNQK-BGUYBBADSA-N
MW474.54 g/mol
LogP3.98
Rot. Bonds7

About N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide

N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide (PubChem CID 139333231) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide
PubChem CID139333231
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC NameN-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide
SMILES[H]/N=C(\C)[C@@]1(C2CC2)CCN(c2cc(F)nc(NC(=O)Cc3cccc(-c4cnn(C)c4)c3)c2)C1=O
InChIInChI=1S/C26H27FN6O2/c1-16(28)26(20-6-7-20)8-9-33(25(26)35)21-12-22(27)30-23(13-21)31-24(34)11-17-4-3-5-18(10-17)19-14-29-32(2)15-19/h3-5,10,12-15,20,28H,6-9,11H2,1-2H3,(H,30,31,34)/b28-16+/t26-/m1/s1
InChIKeyXNSHRWRMYVGNQK-BGUYBBADSA-N
XLogP3.98
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 139327554
N-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 139327424
N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-6-methyl-2-pyridinyl]-2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 139327479
N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-6-ethyl-2-pyridinyl]-2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 139327508
N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide
CID 139327488
N-[4-(3-cyclopropyl-3-methanimidoyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]-2-(3-pyridin-3-ylphenyl)acetamide
CID 139333148
N-[4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-(3-pyridin-4-ylphenyl)acetamide
CID 155197003
N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-6-methyl-2-pyridinyl]-2-[3-fluoro-5-(1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide
CID 139327442
2-cyclopropyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-pyrrolidin-1-ylacetamide
CID 86791246
N-[2-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-6-(hydroxymethyl)-2-pyridinyl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 153320637
N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide
CID 110477397
N-[4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methyl-2-pyridinyl]-2-[3-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]acetamide
CID 155197062

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide?
The IUPAC name of N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide (CID 139333231) is N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide?
The canonical SMILES for N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide is [H]/N=C(\C)[C@@]1(C2CC2)CCN(c2cc(F)nc(NC(=O)Cc3cccc(-c4cnn(C)c4)c3)c2)C1=O.
What is the InChIKey of N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide?
The InChIKey is XNSHRWRMYVGNQK-BGUYBBADSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-16(28)26(20-6-7-20)8-9-33(25(26)35)21-12-22(27)30-23(13-21)31-24(34)11-17-4-3-5-18(10-17)19-14-29-32(2)15-19/h3-5,10,12-15,20,28H,6-9,11H2,1-2H3,(H,30,31,34)/b28-16+/t26-/m1/s1.
What are the key properties of N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide?
N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide has a molecular weight of 474.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-cyclopropyl-3-ethanimidoyl-2-oxopyrrolidin-1-yl]-6-fluoro-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 139333231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).