CID 89102295

C25H22BFN4O2 — CID 89102295

IUPAC—
SMILES[B]c1cc(F)c2[nH]c(C)c(CCNC(=O)c3ccc(-c4cccc(C(=O)NC)c4)nc3)c2c1
InChIInChI=1S/C25H22BFN4O2/c1-14-19(20-11-18(26)12-21(27)23(20)31-14)8-9-29-25(33)17-6-7-22(30-13-17)15-4-3-5-16(10-15)24(32)28-2/h3-7,10-13,31H,8-9H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyVCVWUYGABHXZSX-UHFFFAOYSA-N
MW440.29 g/mol
LogP2.80
Rot. Bonds6

About CID 89102295

CID 89102295 (PubChem CID 89102295) has the molecular formula C25H22BFN4O2 and a molecular weight of 440.29 g/mol.

Molecular Properties

Compound NameCID 89102295
PubChem CID89102295
Molecular FormulaC25H22BFN4O2
Molecular Weight440.29 g/mol
Exact Mass440.18
IUPAC Name—
SMILES[B]c1cc(F)c2[nH]c(C)c(CCNC(=O)c3ccc(-c4cccc(C(=O)NC)c4)nc3)c2c1
InChIInChI=1S/C25H22BFN4O2/c1-14-19(20-11-18(26)12-21(27)23(20)31-14)8-9-29-25(33)17-6-7-22(30-13-17)15-4-3-5-16(10-15)24(32)28-2/h3-7,10-13,31H,8-9H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyVCVWUYGABHXZSX-UHFFFAOYSA-N
XLogP2.80
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-(3-methoxyphenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 155540476
3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide
CID 59173236
3-(5-acetyl-2-pyridinyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]benzamide
CID 122568538
3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 39854648
N-[2-(7-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]quinoxaline-6-carboxamide
CID 44625494
N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1H-imidazole-5-carboxamide
CID 86284497
N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4-pyrimidin-2-ylbenzamide
CID 25142027
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[4-[(1R)-1-hydroxyethyl]phenyl]benzamide
CID 126440416
2-[(6-phenylpyridine-3-carbonyl)amino]ethylcarbamic acid
CID 135122283
CID 89100801
CID 89100801
3-(5-fluoro-2-pyridinyl)-N-(5-hydroxypentyl)benzamide
CID 121494281
6-(3-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56742411

Frequently Asked Questions

What is the IUPAC name of CID 89102295?
The IUPAC name of CID 89102295 (CID 89102295) is not available.
What is the SMILES notation for CID 89102295?
The canonical SMILES for CID 89102295 is [B]c1cc(F)c2[nH]c(C)c(CCNC(=O)c3ccc(-c4cccc(C(=O)NC)c4)nc3)c2c1.
What is the InChIKey of CID 89102295?
The InChIKey is VCVWUYGABHXZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BFN4O2/c1-14-19(20-11-18(26)12-21(27)23(20)31-14)8-9-29-25(33)17-6-7-22(30-13-17)15-4-3-5-16(10-15)24(32)28-2/h3-7,10-13,31H,8-9H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of CID 89102295?
CID 89102295 has a molecular weight of 440.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89102295 is sourced from PubChem (CID 89102295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).