CID 163238022

C24H34BF2N5O3 — CID 163238022

IUPAC—
SMILESCC.[B]/C(C=O)=C/C(=C\NC)C1CN(C(C)C(=O)Nc2ccc(OCC3CC3)nn2)CCC1(F)F
InChIInChI=1S/C22H28BF2N5O3.C2H6/c1-14(21(32)27-19-5-6-20(29-28-19)33-13-15-3-4-15)30-8-7-22(24,25)18(11-30)16(10-26-2)9-17(23)12-31;1-2/h5-6,9-10,12,14-15,18,26H,3-4,7-8,11,13H2,1-2H3,(H,27,28,32);1-2H3/b16-10+,17-9+;
InChIKeyVAJXYHCGCOBIAI-PMLPMVBZSA-N
MW489.38 g/mol
LogP2.93
Rot. Bonds10

About CID 163238022

CID 163238022 (PubChem CID 163238022) has the molecular formula C24H34BF2N5O3 and a molecular weight of 489.38 g/mol.

Molecular Properties

Compound NameCID 163238022
PubChem CID163238022
Molecular FormulaC24H34BF2N5O3
Molecular Weight489.38 g/mol
Exact Mass489.27
IUPAC Name—
SMILESCC.[B]/C(C=O)=C/C(=C\NC)C1CN(C(C)C(=O)Nc2ccc(OCC3CC3)nn2)CCC1(F)F
InChIInChI=1S/C22H28BF2N5O3.C2H6/c1-14(21(32)27-19-5-6-20(29-28-19)33-13-15-3-4-15)30-8-7-22(24,25)18(11-30)16(10-26-2)9-17(23)12-31;1-2/h5-6,9-10,12,14-15,18,26H,3-4,7-8,11,13H2,1-2H3,(H,27,28,32);1-2H3/b16-10+,17-9+;
InChIKeyVAJXYHCGCOBIAI-PMLPMVBZSA-N
XLogP2.93
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
CID 174231004
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
CID 164734757
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]propanamide
CID 175468538
2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
CID 174231202
2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
CID 174231161
(2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
CID 163237724
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide
CID 174231181
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[6-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-pyridin-3-yl]piperidin-1-yl]propanamide
CID 164734865
(2S)-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[4,4-difluoro-3-[1-(2-methylsulfonylethyl)-6-oxo-3-pyridinyl]piperidin-1-yl]propanamide
CID 163238125
CID 165040073
CID 165040073
(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanamide
CID 164584495
2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide
CID 174231018

Frequently Asked Questions

What is the IUPAC name of CID 163238022?
The IUPAC name of CID 163238022 (CID 163238022) is not available.
What is the SMILES notation for CID 163238022?
The canonical SMILES for CID 163238022 is CC.[B]/C(C=O)=C/C(=C\NC)C1CN(C(C)C(=O)Nc2ccc(OCC3CC3)nn2)CCC1(F)F.
What is the InChIKey of CID 163238022?
The InChIKey is VAJXYHCGCOBIAI-PMLPMVBZSA-N. The full InChI is InChI=1S/C22H28BF2N5O3.C2H6/c1-14(21(32)27-19-5-6-20(29-28-19)33-13-15-3-4-15)30-8-7-22(24,25)18(11-30)16(10-26-2)9-17(23)12-31;1-2/h5-6,9-10,12,14-15,18,26H,3-4,7-8,11,13H2,1-2H3,(H,27,28,32);1-2H3/b16-10+,17-9+;.
What are the key properties of CID 163238022?
CID 163238022 has a molecular weight of 489.38 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163238022 is sourced from PubChem (CID 163238022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).