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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide

C27H25F3N6O — CID 121265795

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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide (PubChem CID 121265795) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide.

Molecular Properties

• Compound Name: 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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide
• PubChem CID: 121265795
• Molecular Formula: C27H25F3N6O
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: 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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide
• SMILES: Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc6c(c5)CCN6CC(F)(F)F)cc4)c12)CCC3
• InChI: InChI=1S/C27H25F3N6O/c28-27(29,30)14-35-11-10-17-12-16(4-9-21(17)35)13-23(37)34-18-5-7-19(8-6-18)36-22-3-1-2-20(22)24-25(36)26(31)33-15-32-24/h4-9,12,15H,1-3,10-11,13-14H2,(H,34,37)(H2,31,32,33)
• InChIKey: APNXXDTZYNCUQW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide (CID 121265795) 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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc6c(c5)CCN6CC(F)(F)F)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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide?

The InChIKey is APNXXDTZYNCUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c28-27(29,30)14-35-11-10-17-12-16(4-9-21(17)35)13-23(37)34-18-5-7-19(8-6-18)36-22-3-1-2-20(22)24-25(36)26(31)33-15-32-24/h4-9,12,15H,1-3,10-11,13-14H2,(H,34,37)(H2,31,32,33).

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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide has a molecular weight of 506.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide is sourced from PubChem (CID 121265795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).