N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride

C29H24ClF3N6O2 — CID 118452192

About N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride

N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 118452192) has the molecular formula C29H24ClF3N6O2 and a molecular weight of 581.00 g/mol. Its IUPAC name is N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
• PubChem CID: 118452192
• Molecular Formula: C29H24ClF3N6O2
• Molecular Weight: 581.00 g/mol
• Exact Mass: 580.16
• IUPAC Name: N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
• SMILES: Cl.Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)cc2c1CCNC2=O
• InChI: InChI=1S/C29H23F3N6O2.ClH/c1-38-23-10-11-34-27(40)22(23)15-24(38)26-19(16-35-28(33)37-26)9-8-17-4-3-7-21(13-17)36-25(39)14-18-5-2-6-20(12-18)29(30,31)32;/h2-7,12-13,15-16H,10-11,14H2,1H3,(H,34,40)(H,36,39)(H2,33,35,37);1H
• InChIKey: XVUJXLNSFHZEMU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.00
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride?

The IUPAC name of N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 118452192) is N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride.

What is the SMILES notation for N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride?

The canonical SMILES for N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride is Cl.Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)cc2c1CCNC2=O.

What is the InChIKey of N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride?

The InChIKey is XVUJXLNSFHZEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2.ClH/c1-38-23-10-11-34-27(40)22(23)15-24(38)26-19(16-35-28(33)37-26)9-8-17-4-3-7-21(13-17)36-25(39)14-18-5-2-6-20(12-18)29(30,31)32;/h2-7,12-13,15-16H,10-11,14H2,1H3,(H,34,40)(H,36,39)(H2,33,35,37);1H.

What are the key properties of N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride?

N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 581.00 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 118452192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).