N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide

C25H24FN5O — CID 70888727

IUPACN-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CF)c2)cc1-c1nc2n[nH]c(N)c2c2c1CC(C)C2
InChIInChI=1S/C25H24FN5O/c1-13-8-19-20(9-13)22(29-24-21(19)23(27)30-31-24)18-11-17(7-6-14(18)2)28-25(32)16-5-3-4-15(10-16)12-26/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,28,32)(H3,27,29,30,31)
InChIKeyBNGWRPYLFBTXEX-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.97
Rot. Bonds4

About N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide

N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide (PubChem CID 70888727) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide
PubChem CID70888727
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC NameN-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CF)c2)cc1-c1nc2n[nH]c(N)c2c2c1CC(C)C2
InChIInChI=1S/C25H24FN5O/c1-13-8-19-20(9-13)22(29-24-21(19)23(27)30-31-24)18-11-17(7-6-14(18)2)28-25(32)16-5-3-4-15(10-16)12-26/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,28,32)(H3,27,29,30,31)
InChIKeyBNGWRPYLFBTXEX-UHFFFAOYSA-N
XLogP4.97
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide?
The IUPAC name of N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide (CID 70888727) is N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide.
What is the SMILES notation for N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide?
The canonical SMILES for N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(CF)c2)cc1-c1nc2n[nH]c(N)c2c2c1CC(C)C2.
What is the InChIKey of N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide?
The InChIKey is BNGWRPYLFBTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-13-8-19-20(9-13)22(29-24-21(19)23(27)30-31-24)18-11-17(7-6-14(18)2)28-25(32)16-5-3-4-15(10-16)12-26/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,28,32)(H3,27,29,30,31).
What are the key properties of N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide?
N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide has a molecular weight of 429.50 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide is sourced from PubChem (CID 70888727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).