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[2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C25H31FN6O — CID 154971599

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)n1nc(-c2cnc(N)c(C(=O)N3CCCC3)c2)cc1[C@@H]1C2=C[C@@H](N3CC(F)C3)C[C@H]21
InChIInChI=1S/C25H31FN6O/c1-14(2)32-22(23-18-8-17(9-19(18)23)31-12-16(26)13-31)10-21(29-32)15-7-20(24(27)28-11-15)25(33)30-5-3-4-6-30/h7-8,10-11,14,16-17,19,23H,3-6,9,12-13H2,1-2H3,(H2,27,28)/t17-,19-,23-/m1/s1
InChIKeyILCBQVGKNNIVQB-LYHRCORUSA-N
MW450.56 g/mol
LogP3.41
Rot. Bonds5

About [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

[2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 154971599) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID154971599
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name[2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)n1nc(-c2cnc(N)c(C(=O)N3CCCC3)c2)cc1[C@@H]1C2=C[C@@H](N3CC(F)C3)C[C@H]21
InChIInChI=1S/C25H31FN6O/c1-14(2)32-22(23-18-8-17(9-19(18)23)31-12-16(26)13-31)10-21(29-32)15-7-20(24(27)28-11-15)25(33)30-5-3-4-6-30/h7-8,10-11,14,16-17,19,23H,3-6,9,12-13H2,1-2H3,(H2,27,28)/t17-,19-,23-/m1/s1
InChIKeyILCBQVGKNNIVQB-LYHRCORUSA-N
XLogP3.41
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 154971599) is [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is CC(C)n1nc(-c2cnc(N)c(C(=O)N3CCCC3)c2)cc1[C@@H]1C2=C[C@@H](N3CC(F)C3)C[C@H]21.
What is the InChIKey of [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ILCBQVGKNNIVQB-LYHRCORUSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-14(2)32-22(23-18-8-17(9-19(18)23)31-12-16(26)13-31)10-21(29-32)15-7-20(24(27)28-11-15)25(33)30-5-3-4-6-30/h7-8,10-11,14,16-17,19,23H,3-6,9,12-13H2,1-2H3,(H2,27,28)/t17-,19-,23-/m1/s1.
What are the key properties of [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 450.56 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[5-[(3S,5S,6S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 154971599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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