CID 177019247

C19H17BF3N5O3 — CID 177019247

IUPAC—
SMILES[B]c1c(-c2c(C)cc(C(F)(F)F)cc2O)nc2nc(N3CCCCC3)nn2c1C(=O)O
InChIInChI=1S/C19H17BF3N5O3/c1-9-7-10(19(21,22)23)8-11(29)12(9)14-13(20)15(16(30)31)28-17(24-14)25-18(26-28)27-5-3-2-4-6-27/h7-8,29H,2-6H2,1H3,(H,30,31)
InChIKeyMIUAWDAAULCFBB-UHFFFAOYSA-N
MW431.18 g/mol
LogP2.31
Rot. Bonds3

About CID 177019247

CID 177019247 (PubChem CID 177019247) has the molecular formula C19H17BF3N5O3 and a molecular weight of 431.18 g/mol.

Molecular Properties

Compound NameCID 177019247
PubChem CID177019247
Molecular FormulaC19H17BF3N5O3
Molecular Weight431.18 g/mol
Exact Mass431.14
IUPAC Name—
SMILES[B]c1c(-c2c(C)cc(C(F)(F)F)cc2O)nc2nc(N3CCCCC3)nn2c1C(=O)O
InChIInChI=1S/C19H17BF3N5O3/c1-9-7-10(19(21,22)23)8-11(29)12(9)14-13(20)15(16(30)31)28-17(24-14)25-18(26-28)27-5-3-2-4-6-27/h7-8,29H,2-6H2,1H3,(H,30,31)
InChIKeyMIUAWDAAULCFBB-UHFFFAOYSA-N
XLogP2.31
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.18
LogP ≤ 52.31
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

3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol
CID 177019237
4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 177221673
4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 177221630
7-piperidin-1-yl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 115055049
3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105946
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177221617
3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
CID 170171974
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
3-methyl-2-[5-methyl-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 170258663
1-(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 103201100
2,3-dimethyl-5-(trifluoromethyl)phenol
CID 130769403

Frequently Asked Questions

What is the IUPAC name of CID 177019247?
The IUPAC name of CID 177019247 (CID 177019247) is not available.
What is the SMILES notation for CID 177019247?
The canonical SMILES for CID 177019247 is [B]c1c(-c2c(C)cc(C(F)(F)F)cc2O)nc2nc(N3CCCCC3)nn2c1C(=O)O.
What is the InChIKey of CID 177019247?
The InChIKey is MIUAWDAAULCFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BF3N5O3/c1-9-7-10(19(21,22)23)8-11(29)12(9)14-13(20)15(16(30)31)28-17(24-14)25-18(26-28)27-5-3-2-4-6-27/h7-8,29H,2-6H2,1H3,(H,30,31).
What are the key properties of CID 177019247?
CID 177019247 has a molecular weight of 431.18 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177019247 is sourced from PubChem (CID 177019247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).