N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide

C26H31F4N5O3 — CID 167521358

About N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide

N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide (PubChem CID 167521358) has the molecular formula C26H31F4N5O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide
• PubChem CID: 167521358
• Molecular Formula: C26H31F4N5O3
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide
• SMILES: CC(C)(C)CC(=O)NCC(=O)NC1(C#N)Cc2cccc3cncc1c23.CC1(F)CC1.NC(=O)C(F)(F)F
• InChI: InChI=1S/C20H22N4O2.C4H7F.C2H2F3NO/c1-19(2,3)8-16(25)23-11-17(26)24-20(12-21)7-13-5-4-6-14-9-22-10-15(20)18(13)14;1-4(5)2-3-4;3-2(4,5)1(6)7/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,25)(H,24,26);2-3H2,1H3;(H2,6,7)
• InChIKey: BSYINAYAWOBGGG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 137.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide (CID 167521358) is N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide is CC(C)(C)CC(=O)NCC(=O)NC1(C#N)Cc2cccc3cncc1c23.CC1(F)CC1.NC(=O)C(F)(F)F.

What is the InChIKey of N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide?

The InChIKey is BSYINAYAWOBGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C4H7F.C2H2F3NO/c1-19(2,3)8-16(25)23-11-17(26)24-20(12-21)7-13-5-4-6-14-9-22-10-15(20)18(13)14;1-4(5)2-3-4;3-2(4,5)1(6)7/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,25)(H,24,26);2-3H2,1H3;(H2,6,7).

What are the key properties of N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide?

N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide has a molecular weight of 537.56 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).