CID 89063515

C25H22BF2N5O2 — CID 89063515

IUPAC—
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc([B])cn2)cc1)N1CCCCC1
InChIInChI=1S/C25H22BF2N5O2/c26-17-8-9-22(30-14-17)32-25(35)18-12-19(27)20(28)13-21(18)31-24(34)16-6-4-15(5-7-16)23(29)33-10-2-1-3-11-33/h4-9,12-14,29H,1-3,10-11H2,(H,31,34)(H,30,32,35)/b29-23-
InChIKeyMLMODJGXUUTOFW-FAJYDZGRSA-N
MW473.29 g/mol
LogP3.47
Rot. Bonds5

About CID 89063515

CID 89063515 (PubChem CID 89063515) has the molecular formula C25H22BF2N5O2 and a molecular weight of 473.29 g/mol.

Molecular Properties

Compound NameCID 89063515
PubChem CID89063515
Molecular FormulaC25H22BF2N5O2
Molecular Weight473.29 g/mol
Exact Mass473.18
IUPAC Name—
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc([B])cn2)cc1)N1CCCCC1
InChIInChI=1S/C25H22BF2N5O2/c26-17-8-9-22(30-14-17)32-25(35)18-12-19(27)20(28)13-21(18)31-24(34)16-6-4-15(5-7-16)23(29)33-10-2-1-3-11-33/h4-9,12-14,29H,1-3,10-11H2,(H,31,34)(H,30,32,35)/b29-23-
InChIKeyMLMODJGXUUTOFW-FAJYDZGRSA-N
XLogP3.47
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10279176
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
CID 89305448
CID 89305448
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
5-fluoro-N-(4-methylphenyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 89063340
5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18727887
N-(4-chlorophenyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728034
N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide
CID 59089739
2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727661

Frequently Asked Questions

What is the IUPAC name of CID 89063515?
The IUPAC name of CID 89063515 (CID 89063515) is not available.
What is the SMILES notation for CID 89063515?
The canonical SMILES for CID 89063515 is [H]/N=C(/c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc([B])cn2)cc1)N1CCCCC1.
What is the InChIKey of CID 89063515?
The InChIKey is MLMODJGXUUTOFW-FAJYDZGRSA-N. The full InChI is InChI=1S/C25H22BF2N5O2/c26-17-8-9-22(30-14-17)32-25(35)18-12-19(27)20(28)13-21(18)31-24(34)16-6-4-15(5-7-16)23(29)33-10-2-1-3-11-33/h4-9,12-14,29H,1-3,10-11H2,(H,31,34)(H,30,32,35)/b29-23-.
What are the key properties of CID 89063515?
CID 89063515 has a molecular weight of 473.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89063515 is sourced from PubChem (CID 89063515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).