CID 136607112

C25H19BFN5O3S — CID 136607112

IUPAC—
SMILES[B]c1cnn2c(NCc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C25H19BFN5O3S/c26-21-15-29-32-24(13-22(30-25(21)32)20-6-1-2-7-23(20)33)28-14-16-4-3-5-18(12-16)31-36(34,35)19-10-8-17(27)9-11-19/h1-13,15,28,31,33H,14H2
InChIKeyRQJLQQQRANHKJV-UHFFFAOYSA-N
MW499.34 g/mol
LogP3.45
Rot. Bonds7

About CID 136607112

CID 136607112 (PubChem CID 136607112) has the molecular formula C25H19BFN5O3S and a molecular weight of 499.34 g/mol.

Molecular Properties

Compound NameCID 136607112
PubChem CID136607112
Molecular FormulaC25H19BFN5O3S
Molecular Weight499.34 g/mol
Exact Mass499.13
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C25H19BFN5O3S/c26-21-15-29-32-24(13-22(30-25(21)32)20-6-1-2-7-23(20)33)28-14-16-4-3-5-18(12-16)31-36(34,35)19-10-8-17(27)9-11-19/h1-13,15,28,31,33H,14H2
InChIKeyRQJLQQQRANHKJV-UHFFFAOYSA-N
XLogP3.45
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89055906
CID 89055906
N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 143090412
CID 136620094
CID 136620094
CID 89055508
CID 89055508
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide
CID 142870554
CID 89055981
CID 89055981
CID 89365717
CID 89365717
CID 89057909
CID 89057909
CID 89055853
CID 89055853
CID 136607130
CID 136607130
CID 89297950
CID 89297950
N-[2-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 163872773

Frequently Asked Questions

What is the IUPAC name of CID 136607112?
The IUPAC name of CID 136607112 (CID 136607112) is not available.
What is the SMILES notation for CID 136607112?
The canonical SMILES for CID 136607112 is [B]c1cnn2c(NCc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 136607112?
The InChIKey is RQJLQQQRANHKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BFN5O3S/c26-21-15-29-32-24(13-22(30-25(21)32)20-6-1-2-7-23(20)33)28-14-16-4-3-5-18(12-16)31-36(34,35)19-10-8-17(27)9-11-19/h1-13,15,28,31,33H,14H2.
What are the key properties of CID 136607112?
CID 136607112 has a molecular weight of 499.34 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136607112 is sourced from PubChem (CID 136607112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).