CID 170637292

C19H11B2F4N3O4 — CID 170637292

IUPAC—
SMILES[B]C([B])(C#C)N1C(=O)C2(CC2)Oc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C19H11B2F4N3O4/c1-3-18(20,21)28-11-7-10(9(22)6-12(11)32-17(4-5-17)15(28)30)27-14(29)8-13(19(23,24)25)26(2)16(27)31/h1,6-8H,4-5H2,2H3
InChIKeyDJQKWZTZZBXKMU-UHFFFAOYSA-N
MW442.93 g/mol
LogP0.58
Rot. Bonds2

About CID 170637292

CID 170637292 (PubChem CID 170637292) has the molecular formula C19H11B2F4N3O4 and a molecular weight of 442.93 g/mol.

Molecular Properties

Compound NameCID 170637292
PubChem CID170637292
Molecular FormulaC19H11B2F4N3O4
Molecular Weight442.93 g/mol
Exact Mass443.09
IUPAC Name—
SMILES[B]C([B])(C#C)N1C(=O)C2(CC2)Oc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C19H11B2F4N3O4/c1-3-18(20,21)28-11-7-10(9(22)6-12(11)32-17(4-5-17)15(28)30)27-14(29)8-13(19(23,24)25)26(2)16(27)31/h1,6-8H,4-5H2,2H3
InChIKeyDJQKWZTZZBXKMU-UHFFFAOYSA-N
XLogP0.58
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 170637292 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20707599
3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70202534
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-prop-2-ynylbenzenecarbothioamide
CID 139895943
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 166942684
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
CID 170444694
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627
3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20661990
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2-methylpropyl)benzenecarbothioamide
CID 150223828
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile
CID 23593497

Frequently Asked Questions

What is the IUPAC name of CID 170637292?
The IUPAC name of CID 170637292 (CID 170637292) is not available.
What is the SMILES notation for CID 170637292?
The canonical SMILES for CID 170637292 is [B]C([B])(C#C)N1C(=O)C2(CC2)Oc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of CID 170637292?
The InChIKey is DJQKWZTZZBXKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11B2F4N3O4/c1-3-18(20,21)28-11-7-10(9(22)6-12(11)32-17(4-5-17)15(28)30)27-14(29)8-13(19(23,24)25)26(2)16(27)31/h1,6-8H,4-5H2,2H3.
What are the key properties of CID 170637292?
CID 170637292 has a molecular weight of 442.93 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170637292 is sourced from PubChem (CID 170637292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).