1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide

C22H12F6N6O2 — CID 168966693

About 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide

1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide (PubChem CID 168966693) has the molecular formula C22H12F6N6O2 and a molecular weight of 506.37 g/mol. Its IUPAC name is 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
• PubChem CID: 168966693
• Molecular Formula: C22H12F6N6O2
• Molecular Weight: 506.37 g/mol
• Exact Mass: 506.09
• IUPAC Name: 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
• SMILES: O=C(Nc1ccnc(C(F)(F)F)c1)c1cnn(-c2ccc3[nH]c(=O)n4c3c2C=CC=C4)c1C(F)(F)F
• InChI: InChI=1S/C22H12F6N6O2/c23-21(24,25)16-9-11(6-7-29-16)31-19(35)13-10-30-34(18(13)22(26,27)28)15-5-4-14-17-12(15)3-1-2-8-33(17)20(36)32-14/h1-10H,(H,32,36)(H,29,31,35)
• InChIKey: XSUBHCVCAVKNNA-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 97.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.37
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?

The IUPAC name of 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide (CID 168966693) is 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide is O=C(Nc1ccnc(C(F)(F)F)c1)c1cnn(-c2ccc3[nH]c(=O)n4c3c2C=CC=C4)c1C(F)(F)F.

What is the InChIKey of 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?

The InChIKey is XSUBHCVCAVKNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N6O2/c23-21(24,25)16-9-11(6-7-29-16)31-19(35)13-10-30-34(18(13)22(26,27)28)15-5-4-14-17-12(15)3-1-2-8-33(17)20(36)32-14/h1-10H,(H,32,36)(H,29,31,35).

What are the key properties of 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?

1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 506.37 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 168966693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).