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

C21H16F3N7O2 — CID 121265511

IUPACN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nn5)cc4)c12)COC3
InChIInChI=1S/C21H16F3N7O2/c22-21(23,24)16-6-3-12(29-30-16)7-17(32)28-11-1-4-13(5-2-11)31-15-9-33-8-14(15)18-19(31)20(25)27-10-26-18/h1-6,10H,7-9H2,(H,28,32)(H2,25,26,27)
InChIKeyPGULMDNQLKNPLH-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.02
Rot. Bonds4

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

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide (PubChem CID 121265511) has the molecular formula C21H16F3N7O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
PubChem CID121265511
Molecular FormulaC21H16F3N7O2
Molecular Weight455.40 g/mol
Exact Mass455.13
IUPAC NameN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nn5)cc4)c12)COC3
InChIInChI=1S/C21H16F3N7O2/c22-21(23,24)16-6-3-12(29-30-16)7-17(32)28-11-1-4-13(5-2-11)31-15-9-33-8-14(15)18-19(31)20(25)27-10-26-18/h1-6,10H,7-9H2,(H,28,32)(H2,25,26,27)
InChIKeyPGULMDNQLKNPLH-UHFFFAOYSA-N
XLogP3.02
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide?
The IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide (CID 121265511) is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide.
What is the SMILES notation for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide?
The canonical SMILES for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nn5)cc4)c12)COC3.
What is the InChIKey of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide?
The InChIKey is PGULMDNQLKNPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O2/c22-21(23,24)16-6-3-12(29-30-16)7-17(32)28-11-1-4-13(5-2-11)31-15-9-33-8-14(15)18-19(31)20(25)27-10-26-18/h1-6,10H,7-9H2,(H,28,32)(H2,25,26,27).
What are the key properties of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide?
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide has a molecular weight of 455.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]acetamide is sourced from PubChem (CID 121265511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).