2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide

C22H17F3N6O2 — CID 121265583

IUPAC2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)cn5)cc4)c12)COC3
InChIInChI=1S/C22H17F3N6O2/c23-22(24,25)13-3-6-17(27-8-13)30-18(32)7-12-1-4-14(5-2-12)31-16-10-33-9-15(16)19-20(31)21(26)29-11-28-19/h1-6,8,11H,7,9-10H2,(H2,26,28,29)(H,27,30,32)
InChIKeyPNABENBGOCOVDT-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.63
Rot. Bonds4

About 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide

2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 121265583) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID121265583
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)cn5)cc4)c12)COC3
InChIInChI=1S/C22H17F3N6O2/c23-22(24,25)13-3-6-17(27-8-13)30-18(32)7-12-1-4-14(5-2-12)31-16-10-33-9-15(16)19-20(31)21(26)29-11-28-19/h1-6,8,11H,7,9-10H2,(H2,26,28,29)(H,27,30,32)
InChIKeyPNABENBGOCOVDT-UHFFFAOYSA-N
XLogP3.63
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide (CID 121265583) is 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide is Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)cn5)cc4)c12)COC3.
What is the InChIKey of 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is PNABENBGOCOVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c23-22(24,25)13-3-6-17(27-8-13)30-18(32)7-12-1-4-14(5-2-12)31-16-10-33-9-15(16)19-20(31)21(26)29-11-28-19/h1-6,8,11H,7,9-10H2,(H2,26,28,29)(H,27,30,32).
What are the key properties of 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 454.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 121265583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).