N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide

C29H25F3N8O3S — CID 169220859

About N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide

N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide (PubChem CID 169220859) has the molecular formula C29H25F3N8O3S and a molecular weight of 622.63 g/mol. Its IUPAC name is N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide
• PubChem CID: 169220859
• Molecular Formula: C29H25F3N8O3S
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.17
• IUPAC Name: N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide
• SMILES: COc1ncccc1/N=c1\ncc2cc(-c3cc(NS(=O)(=O)Cc4cc(C(F)(F)F)ccn4)ccc3C)c3n(c-2n1)CCN3
• InChI: InChI=1S/C29H25F3N8O3S/c1-17-5-6-20(39-44(41,42)16-21-13-19(7-9-33-21)29(30,31)32)14-22(17)23-12-18-15-36-28(37-24-4-3-8-35-27(24)43-2)38-25(18)40-11-10-34-26(23)40/h3-9,12-15,34,39H,10-11,16H2,1-2H3/b37-28+
• InChIKey: RWJSWOWYZWXPTM-PNFNHJRFSA-N
• XLogP: 4.78
• TPSA: 136.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide?

The IUPAC name of N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide (CID 169220859) is N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide is COc1ncccc1/N=c1\ncc2cc(-c3cc(NS(=O)(=O)Cc4cc(C(F)(F)F)ccn4)ccc3C)c3n(c-2n1)CCN3.

What is the InChIKey of N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide?

The InChIKey is RWJSWOWYZWXPTM-PNFNHJRFSA-N. The full InChI is InChI=1S/C29H25F3N8O3S/c1-17-5-6-20(39-44(41,42)16-21-13-19(7-9-33-21)29(30,31)32)14-22(17)23-12-18-15-36-28(37-24-4-3-8-35-27(24)43-2)38-25(18)40-11-10-34-26(23)40/h3-9,12-15,34,39H,10-11,16H2,1-2H3/b37-28+.

What are the key properties of N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide?

N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide has a molecular weight of 622.63 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 169220859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).