CID 88978617

C18H16BFN4O2 — CID 88978617

IUPAC—
SMILES[B]c1ccc(C(N)C(=O)Nc2cc(OC)c(-c3cn[nH]c3)cc2F)cc1
InChIInChI=1S/C18H16BFN4O2/c1-26-16-7-15(14(20)6-13(16)11-8-22-23-9-11)24-18(25)17(21)10-2-4-12(19)5-3-10/h2-9,17H,21H2,1H3,(H,22,23)(H,24,25)
InChIKeyQNMOISSHXLQBMW-UHFFFAOYSA-N
MW350.16 g/mol
LogP1.66
Rot. Bonds5

About CID 88978617

CID 88978617 (PubChem CID 88978617) has the molecular formula C18H16BFN4O2 and a molecular weight of 350.16 g/mol.

Molecular Properties

Compound NameCID 88978617
PubChem CID88978617
Molecular FormulaC18H16BFN4O2
Molecular Weight350.16 g/mol
Exact Mass350.14
IUPAC Name—
SMILES[B]c1ccc(C(N)C(=O)Nc2cc(OC)c(-c3cn[nH]c3)cc2F)cc1
InChIInChI=1S/C18H16BFN4O2/c1-26-16-7-15(14(20)6-13(16)11-8-22-23-9-11)24-18(25)17(21)10-2-4-12(19)5-3-10/h2-9,17H,21H2,1H3,(H,22,23)(H,24,25)
InChIKeyQNMOISSHXLQBMW-UHFFFAOYSA-N
XLogP1.66
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 70797024
1-amino-1-(4-chlorophenyl)-3-[5-fluoro-2-methoxy-4-(1H-pyrazol-4-yl)phenyl]propan-2-one
CID 58142647
(3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 67237309
(2S)-2-amino-2-(3-methoxyphenyl)-N-[3-(1H-pyrazol-4-yl)-1H-indol-7-yl]acetamide
CID 175994897
(2S)-2-amino-N-(2,5-difluoro-4-trimethylsilylphenyl)-2-(4-methoxyphenyl)acetamide
CID 125465615
2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 117075666
2-amino-2-(4-chlorophenyl)-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]acetamide
CID 89091069
2-amino-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 118625559
(2S)-2-amino-2-(3-cyanophenyl)-N-[3-(1H-pyrazol-4-yl)-1H-indol-7-yl]acetamide
CID 178185488
2-amino-2-(3-cyanophenyl)-N-[3-(1H-pyrazol-4-yl)-1H-indol-7-yl]acetamide
CID 175994895
N-[(2,6-difluorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662908
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118663007

Frequently Asked Questions

What is the IUPAC name of CID 88978617?
The IUPAC name of CID 88978617 (CID 88978617) is not available.
What is the SMILES notation for CID 88978617?
The canonical SMILES for CID 88978617 is [B]c1ccc(C(N)C(=O)Nc2cc(OC)c(-c3cn[nH]c3)cc2F)cc1.
What is the InChIKey of CID 88978617?
The InChIKey is QNMOISSHXLQBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BFN4O2/c1-26-16-7-15(14(20)6-13(16)11-8-22-23-9-11)24-18(25)17(21)10-2-4-12(19)5-3-10/h2-9,17H,21H2,1H3,(H,22,23)(H,24,25).
What are the key properties of CID 88978617?
CID 88978617 has a molecular weight of 350.16 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88978617 is sourced from PubChem (CID 88978617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).