4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine

C28H35F3N6O2Se — CID 178125912

IUPAC4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine
SMILESC1CC2CC(C1)C2.CN.CNC(=O)c1ccc(NCC#Cc2cc3c(N)nccn3c2[Se]C(F)(F)F)c(OC)c1
InChIInChI=1S/C20H18F3N5O2Se.C7H12.CH5N/c1-25-18(29)12-5-6-14(16(11-12)30-2)26-7-3-4-13-10-15-17(24)27-8-9-28(15)19(13)31-20(21,22)23;1-2-6-4-7(3-1)5-6;1-2/h5-6,8-11,26H,7H2,1-2H3,(H2,24,27)(H,25,29);6-7H,1-5H2;2H2,1H3
InChIKeyDGAKALAOQWSZCU-UHFFFAOYSA-N
MW623.58 g/mol
LogP3.37
Rot. Bonds5

About 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine

4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine (PubChem CID 178125912) has the molecular formula C28H35F3N6O2Se and a molecular weight of 623.58 g/mol. Its IUPAC name is 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine.

Molecular Properties

Compound Name4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine
PubChem CID178125912
Molecular FormulaC28H35F3N6O2Se
Molecular Weight623.58 g/mol
Exact Mass624.19
IUPAC Name4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine
SMILESC1CC2CC(C1)C2.CN.CNC(=O)c1ccc(NCC#Cc2cc3c(N)nccn3c2[Se]C(F)(F)F)c(OC)c1
InChIInChI=1S/C20H18F3N5O2Se.C7H12.CH5N/c1-25-18(29)12-5-6-14(16(11-12)30-2)26-7-3-4-13-10-15-17(24)27-8-9-28(15)19(13)31-20(21,22)23;1-2-6-4-7(3-1)5-6;1-2/h5-6,8-11,26H,7H2,1-2H3,(H2,24,27)(H,25,29);6-7H,1-5H2;2H2,1H3
InChIKeyDGAKALAOQWSZCU-UHFFFAOYSA-N
XLogP3.37
TPSA119.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.58
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine?
The IUPAC name of 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine (CID 178125912) is 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine.
What is the SMILES notation for 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine?
The canonical SMILES for 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine is C1CC2CC(C1)C2.CN.CNC(=O)c1ccc(NCC#Cc2cc3c(N)nccn3c2[Se]C(F)(F)F)c(OC)c1.
What is the InChIKey of 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine?
The InChIKey is DGAKALAOQWSZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2Se.C7H12.CH5N/c1-25-18(29)12-5-6-14(16(11-12)30-2)26-7-3-4-13-10-15-17(24)27-8-9-28(15)19(13)31-20(21,22)23;1-2-6-4-7(3-1)5-6;1-2/h5-6,8-11,26H,7H2,1-2H3,(H2,24,27)(H,25,29);6-7H,1-5H2;2H2,1H3.
What are the key properties of 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine?
4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine has a molecular weight of 623.58 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;bicyclo[3.1.1]heptane;methanamine is sourced from PubChem (CID 178125912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).