N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide

C23H16F3N5O — CID 130315588

IUPACN-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncnc2[nH]cc(C#Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C23H16F3N5O/c1-27-20-19-16(12-28-21(19)30-13-29-20)9-8-14-4-2-7-18(10-14)31-22(32)15-5-3-6-17(11-15)23(24,25)26/h2-7,10-13H,1H3,(H,31,32)(H2,27,28,29,30)
InChIKeyVLFJEFGSMABASB-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.67
Rot. Bonds3

About N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 130315588) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID130315588
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC NameN-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncnc2[nH]cc(C#Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C23H16F3N5O/c1-27-20-19-16(12-28-21(19)30-13-29-20)9-8-14-4-2-7-18(10-14)31-22(32)15-5-3-6-17(11-15)23(24,25)26/h2-7,10-13H,1H3,(H,31,32)(H2,27,28,29,30)
InChIKeyVLFJEFGSMABASB-UHFFFAOYSA-N
XLogP4.67
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]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

N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide
CID 86293530
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 122419266
benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 129050572
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
N-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775990
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
CID 43429418
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
N-[3-(diethylcarbamoyl)phenyl]-3-(trifluoromethyl)benzamide
CID 17435315

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide (CID 130315588) is N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide is CNc1ncnc2[nH]cc(C#Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c12.
What is the InChIKey of N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VLFJEFGSMABASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O/c1-27-20-19-16(12-28-21(19)30-13-29-20)9-8-14-4-2-7-18(10-14)31-22(32)15-5-3-6-17(11-15)23(24,25)26/h2-7,10-13H,1H3,(H,31,32)(H2,27,28,29,30).
What are the key properties of N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 435.41 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 130315588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).