N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C30H25F3N4O3 — CID 143544078

IUPACN-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC/C=C(C=O)\C(C)=C(/C=C/CO)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C30H25F3N4O3/c1-3-20(18-39)19(2)25(11-6-14-38)26-17-35-37-27(12-13-34-28(26)37)21-7-5-10-24(16-21)36-29(40)22-8-4-9-23(15-22)30(31,32)33/h3-13,15-18,38H,14H2,1-2H3,(H,36,40)/b11-6+,20-3-,25-19+
InChIKeyHSYDCEAKCWFEIQ-CCZAXHOQSA-N
MW546.55 g/mol
LogP6.13
Rot. Bonds8

About N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 143544078) has the molecular formula C30H25F3N4O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID143544078
Molecular FormulaC30H25F3N4O3
Molecular Weight546.55 g/mol
Exact Mass546.19
IUPAC NameN-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC/C=C(C=O)\C(C)=C(/C=C/CO)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C30H25F3N4O3/c1-3-20(18-39)19(2)25(11-6-14-38)26-17-35-37-27(12-13-34-28(26)37)21-7-5-10-24(16-21)36-29(40)22-8-4-9-23(15-22)30(31,32)33/h3-13,15-18,38H,14H2,1-2H3,(H,36,40)/b11-6+,20-3-,25-19+
InChIKeyHSYDCEAKCWFEIQ-CCZAXHOQSA-N
XLogP6.13
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide 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

7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
N-benzyl-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24970079
N-[3-[3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46880227
N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 69131136
N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58970140
7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141183994
N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 69131119
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 58970141
N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 69131106
7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 154302331
N-[3-[2-(3-methylimidazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46883539
4-methyl-N-[3-(3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 69131298

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 143544078) is N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is C/C=C(C=O)\C(C)=C(/C=C/CO)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HSYDCEAKCWFEIQ-CCZAXHOQSA-N. The full InChI is InChI=1S/C30H25F3N4O3/c1-3-20(18-39)19(2)25(11-6-14-38)26-17-35-37-27(12-13-34-28(26)37)21-7-5-10-24(16-21)36-29(40)22-8-4-9-23(15-22)30(31,32)33/h3-13,15-18,38H,14H2,1-2H3,(H,36,40)/b11-6+,20-3-,25-19+.
What are the key properties of N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 546.55 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143544078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).