CID 171527981

C25H19B2F2N3O2 — CID 171527981

IUPAC—
SMILES[B]C([B])(O)c1ccc(-c2cc(F)c(CN(C)Cc3ncccc3C=O)c(F)c2)c2ncccc12
InChIInChI=1S/C25H19B2F2N3O2/c1-32(13-23-15(14-33)4-2-8-30-23)12-19-21(28)10-16(11-22(19)29)17-6-7-20(25(26,27)34)18-5-3-9-31-24(17)18/h2-11,14,34H,12-13H2,1H3
InChIKeyUQRVGYGEDMUQNQ-UHFFFAOYSA-N
MW453.07 g/mol
LogP3.46
Rot. Bonds7

About CID 171527981

CID 171527981 (PubChem CID 171527981) has the molecular formula C25H19B2F2N3O2 and a molecular weight of 453.07 g/mol.

Molecular Properties

Compound NameCID 171527981
PubChem CID171527981
Molecular FormulaC25H19B2F2N3O2
Molecular Weight453.07 g/mol
Exact Mass453.16
IUPAC Name—
SMILES[B]C([B])(O)c1ccc(-c2cc(F)c(CN(C)Cc3ncccc3C=O)c(F)c2)c2ncccc12
InChIInChI=1S/C25H19B2F2N3O2/c1-32(13-23-15(14-33)4-2-8-30-23)12-19-21(28)10-16(11-22(19)29)17-6-7-20(25(26,27)34)18-5-3-9-31-24(17)18/h2-11,14,34H,12-13H2,1H3
InChIKeyUQRVGYGEDMUQNQ-UHFFFAOYSA-N
XLogP3.46
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.07
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 171528165
CID 171528165
CID 171528185
CID 171528185
2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde
CID 139540242
6-[[2,6-difluoro-4-[2-methyl-7-(1,1,1-trifluoro-2-hydroxybutan-2-yl)indazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528436
2-[methyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetic acid
CID 167823695
2,3-dimethoxy-5-(8-methoxyquinolin-5-yl)benzaldehyde
CID 82039986
6-[[2-(azetidin-1-yl)-6-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528244
2-(7-fluoro-8-hydroxyquinolin-5-yl)acetaldehyde
CID 88572009
5-[4-(2-cyclohexylethyl)-3-fluorophenyl]quinoline-8-carbaldehyde
CID 89096618
6-[[2-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]-6-methoxyphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528417
7-fluoro-5-methylquinolin-8-ol
CID 59613713
2-[(5-fluoroquinolin-8-yl)methyl-methylamino]-1-morpholin-4-ylethanone
CID 60501294

Frequently Asked Questions

What is the IUPAC name of CID 171527981?
The IUPAC name of CID 171527981 (CID 171527981) is not available.
What is the SMILES notation for CID 171527981?
The canonical SMILES for CID 171527981 is [B]C([B])(O)c1ccc(-c2cc(F)c(CN(C)Cc3ncccc3C=O)c(F)c2)c2ncccc12.
What is the InChIKey of CID 171527981?
The InChIKey is UQRVGYGEDMUQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19B2F2N3O2/c1-32(13-23-15(14-33)4-2-8-30-23)12-19-21(28)10-16(11-22(19)29)17-6-7-20(25(26,27)34)18-5-3-9-31-24(17)18/h2-11,14,34H,12-13H2,1H3.
What are the key properties of CID 171527981?
CID 171527981 has a molecular weight of 453.07 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171527981 is sourced from PubChem (CID 171527981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).