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-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C20H16F3N7O2 — CID 121265698

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-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C(F)(F)F)n5)cc4)c12)COC3
InChIInChI=1S/C20H16F3N7O2/c21-20(22,23)15-5-6-29(28-15)7-16(31)27-11-1-3-12(4-2-11)30-14-9-32-8-13(14)17-18(30)19(24)26-10-25-17/h1-6,10H,7-9H2,(H,27,31)(H2,24,25,26)
InChIKeyGIYSJJMZTWPVLK-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.89
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-[3-(trifluoromethyl)pyrazol-1-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-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 121265698) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 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-[3-(trifluoromethyl)pyrazol-1-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-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID121265698
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
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-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C(F)(F)F)n5)cc4)c12)COC3
InChIInChI=1S/C20H16F3N7O2/c21-20(22,23)15-5-6-29(28-15)7-16(31)27-11-1-3-12(4-2-11)30-14-9-32-8-13(14)17-18(30)19(24)26-10-25-17/h1-6,10H,7-9H2,(H,27,31)(H2,24,25,26)
InChIKeyGIYSJJMZTWPVLK-UHFFFAOYSA-N
XLogP2.89
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.89
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-[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-4-oxa-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-4-oxa-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 121265698) 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-[3-(trifluoromethyl)pyrazol-1-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-[3-(trifluoromethyl)pyrazol-1-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-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C(F)(F)F)n5)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-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is GIYSJJMZTWPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c21-20(22,23)15-5-6-29(28-15)7-16(31)27-11-1-3-12(4-2-11)30-14-9-32-8-13(14)17-18(30)19(24)26-10-25-17/h1-6,10H,7-9H2,(H,27,31)(H2,24,25,26).
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-[3-(trifluoromethyl)pyrazol-1-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-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 443.39 g/mol, XLogP of 2.89, 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-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 121265698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).