CID 175616439

C22H14B2F2N4O2 — CID 175616439

IUPAC—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC)c3[nH]ncc23)cc1F
InChIInChI=1S/C22H14B2F2N4O2/c1-32-18-5-4-12(14-9-28-29-19(14)18)11-7-16(25)15(17(26)8-11)10-30-21(31)13-3-2-6-27-20(13)22(30,23)24/h2-9H,10H2,1H3,(H,28,29)
InChIKeyVMSTUVZMMBVQKN-UHFFFAOYSA-N
MW426.00 g/mol
LogP3.02
Rot. Bonds4

About CID 175616439

CID 175616439 (PubChem CID 175616439) has the molecular formula C22H14B2F2N4O2 and a molecular weight of 426.00 g/mol.

Molecular Properties

Compound NameCID 175616439
PubChem CID175616439
Molecular FormulaC22H14B2F2N4O2
Molecular Weight426.00 g/mol
Exact Mass426.13
IUPAC Name—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC)c3[nH]ncc23)cc1F
InChIInChI=1S/C22H14B2F2N4O2/c1-32-18-5-4-12(14-9-28-29-19(14)18)11-7-16(25)15(17(26)8-11)10-30-21(31)13-3-2-6-27-20(13)22(30,23)24/h2-9H,10H2,1H3,(H,28,29)
InChIKeyVMSTUVZMMBVQKN-UHFFFAOYSA-N
XLogP3.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 166076832
CID 166076832
CID 175616533
CID 175616533
CID 171528510
CID 171528510
CID 166076412
CID 166076412
CID 175616457
CID 175616457
CID 175616328
CID 175616328
CID 175616577
CID 175616577
CID 166076857
CID 166076857
CID 166076390
CID 166076390
6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
CID 166076613
CID 175616432
CID 175616432
6-[[4-(7-ethoxy-2-methylindazol-4-yl)-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615838

Frequently Asked Questions

What is the IUPAC name of CID 175616439?
The IUPAC name of CID 175616439 (CID 175616439) is not available.
What is the SMILES notation for CID 175616439?
The canonical SMILES for CID 175616439 is [B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC)c3[nH]ncc23)cc1F.
What is the InChIKey of CID 175616439?
The InChIKey is VMSTUVZMMBVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14B2F2N4O2/c1-32-18-5-4-12(14-9-28-29-19(14)18)11-7-16(25)15(17(26)8-11)10-30-21(31)13-3-2-6-27-20(13)22(30,23)24/h2-9H,10H2,1H3,(H,28,29).
What are the key properties of CID 175616439?
CID 175616439 has a molecular weight of 426.00 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175616439 is sourced from PubChem (CID 175616439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).