CID 176994092

C26H24B3FN6O3 — CID 176994092

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1cc2c(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)nc3C)ccnc2cc1F
InChIInChI=1S/C26H24B3FN6O3/c1-14-21(6-5-15(33-14)9-23(37)34-16-12-32-36(13-16)25(2,3)4)39-22-7-8-31-20-11-19(30)17(10-18(20)22)24(38)35-26(27,28)29/h5-8,10-13H,9H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyHIPBZKJAGDFJRC-UHFFFAOYSA-N
MW519.95 g/mol
LogP2.85
Rot. Bonds7

About CID 176994092

CID 176994092 (PubChem CID 176994092) has the molecular formula C26H24B3FN6O3 and a molecular weight of 519.95 g/mol.

Molecular Properties

Compound NameCID 176994092
PubChem CID176994092
Molecular FormulaC26H24B3FN6O3
Molecular Weight519.95 g/mol
Exact Mass520.22
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1cc2c(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)nc3C)ccnc2cc1F
InChIInChI=1S/C26H24B3FN6O3/c1-14-21(6-5-15(33-14)9-23(37)34-16-12-32-36(13-16)25(2,3)4)39-22-7-8-31-20-11-19(30)17(10-18(20)22)24(38)35-26(27,28)29/h5-8,10-13H,9H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyHIPBZKJAGDFJRC-UHFFFAOYSA-N
XLogP2.85
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.95
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-fluoroquinoline-6-carboxamide
CID 171645531
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide
CID 174367060
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid
CID 174373726
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide
CID 174367350
CID 176994101
CID 176994101
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-ethylquinoline-6-carboxamide
CID 171645503
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-(oxetan-3-yl)quinoline-6-carboxamide
CID 171646063
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
CID 178032240
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide
CID 178032070
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032102
2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032350
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645903

Frequently Asked Questions

What is the IUPAC name of CID 176994092?
The IUPAC name of CID 176994092 (CID 176994092) is not available.
What is the SMILES notation for CID 176994092?
The canonical SMILES for CID 176994092 is [B]C([B])([B])NC(=O)c1cc2c(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)nc3C)ccnc2cc1F.
What is the InChIKey of CID 176994092?
The InChIKey is HIPBZKJAGDFJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24B3FN6O3/c1-14-21(6-5-15(33-14)9-23(37)34-16-12-32-36(13-16)25(2,3)4)39-22-7-8-31-20-11-19(30)17(10-18(20)22)24(38)35-26(27,28)29/h5-8,10-13H,9H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of CID 176994092?
CID 176994092 has a molecular weight of 519.95 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176994092 is sourced from PubChem (CID 176994092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).