N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C21H18F3N7O — CID 121265610

IUPACN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C(F)(F)F)n5)cc4)c12)CCC3
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)16-8-9-30(29-16)10-17(32)28-12-4-6-13(7-5-12)31-15-3-1-2-14(15)18-19(31)20(25)27-11-26-18/h4-9,11H,1-3,10H2,(H,28,32)(H2,25,26,27)
InChIKeyZCMQONFAFYIFTM-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.35
Rot. Bonds4

About N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 121265610) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID121265610
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C(F)(F)F)n5)cc4)c12)CCC3
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)16-8-9-30(29-16)10-17(32)28-12-4-6-13(7-5-12)31-15-3-1-2-14(15)18-19(31)20(25)27-11-26-18/h4-9,11H,1-3,10H2,(H,28,32)(H2,25,26,27)
InChIKeyZCMQONFAFYIFTM-UHFFFAOYSA-N
XLogP3.35
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 121265610) is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C(F)(F)F)n5)cc4)c12)CCC3.
What is the InChIKey of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is ZCMQONFAFYIFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c22-21(23,24)16-8-9-30(29-16)10-17(32)28-12-4-6-13(7-5-12)31-15-3-1-2-14(15)18-19(31)20(25)27-11-26-18/h4-9,11H,1-3,10H2,(H,28,32)(H2,25,26,27).
What are the key properties of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 441.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 121265610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).