CID 166076412

C25H20B2ClFN4O3 — CID 166076412

IUPAC—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OCCOC)c3nn(C)cc23)cc1Cl
InChIInChI=1S/C25H20B2ClFN4O3/c1-32-12-17-15(5-6-21(22(17)31-32)36-9-8-35-2)14-10-19(28)18(20(29)11-14)13-33-24(34)16-4-3-7-30-23(16)25(33,26)27/h3-7,10-12H,8-9,13H2,1-2H3
InChIKeyZRDZRBPVTDZZEL-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.56
Rot. Bonds7

About CID 166076412

CID 166076412 (PubChem CID 166076412) has the molecular formula C25H20B2ClFN4O3 and a molecular weight of 500.54 g/mol.

Molecular Properties

Compound NameCID 166076412
PubChem CID166076412
Molecular FormulaC25H20B2ClFN4O3
Molecular Weight500.54 g/mol
Exact Mass500.14
IUPAC Name—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OCCOC)c3nn(C)cc23)cc1Cl
InChIInChI=1S/C25H20B2ClFN4O3/c1-32-12-17-15(5-6-21(22(17)31-32)36-9-8-35-2)14-10-19(28)18(20(29)11-14)13-33-24(34)16-4-3-7-30-23(16)25(33,26)27/h3-7,10-12H,8-9,13H2,1-2H3
InChIKeyZRDZRBPVTDZZEL-UHFFFAOYSA-N
XLogP3.56
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 175616533
CID 175616533
CID 166076832
CID 166076832
7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760588
CID 175616439
CID 175616439
6-[[4-(7-ethoxy-2-methylindazol-4-yl)-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615838
CID 175616577
CID 175616577
6-[[2,6-difluoro-4-[7-[(2S)-1-methoxypropan-2-yl]oxy-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615895
CID 171528510
CID 171528510
6-[[2-chloro-6-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528252
6-[[4-[7-(2-cyclopropyloxyethoxy)-2-methylindazol-4-yl]-2-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615881
7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760290
6-[[2-cyclopropyl-4-(7-cyclopropyloxy-2-methylindazol-4-yl)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615917

Frequently Asked Questions

What is the IUPAC name of CID 166076412?
The IUPAC name of CID 166076412 (CID 166076412) is not available.
What is the SMILES notation for CID 166076412?
The canonical SMILES for CID 166076412 is [B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OCCOC)c3nn(C)cc23)cc1Cl.
What is the InChIKey of CID 166076412?
The InChIKey is ZRDZRBPVTDZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20B2ClFN4O3/c1-32-12-17-15(5-6-21(22(17)31-32)36-9-8-35-2)14-10-19(28)18(20(29)11-14)13-33-24(34)16-4-3-7-30-23(16)25(33,26)27/h3-7,10-12H,8-9,13H2,1-2H3.
What are the key properties of CID 166076412?
CID 166076412 has a molecular weight of 500.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076412 is sourced from PubChem (CID 166076412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).