N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C27H25F3N6O — CID 66958310

About N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 66958310) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

• Compound Name: N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
• PubChem CID: 66958310
• Molecular Formula: C27H25F3N6O
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
• SMILES: CNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)ncc1C(F)(F)F
• InChI: InChI=1S/C27H25F3N6O/c1-31-26(37)18-4-2-3-5-23(18)36-24-13-25(34-15-21(24)27(28,29)30)35-17-6-7-22-19(12-17)20(14-33-22)16-8-10-32-11-9-16/h2-8,12-15,32-33H,9-11H2,1H3,(H,31,37)(H2,34,35,36)
• InChIKey: YCCQYRDZIRFLJG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 93.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

The IUPAC name of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 66958310) is N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

What is the SMILES notation for N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

The canonical SMILES for N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)ncc1C(F)(F)F.

What is the InChIKey of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

The InChIKey is YCCQYRDZIRFLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-31-26(37)18-4-2-3-5-23(18)36-24-13-25(34-15-21(24)27(28,29)30)35-17-6-7-22-19(12-17)20(14-33-22)16-8-10-32-11-9-16/h2-8,12-15,32-33H,9-11H2,1H3,(H,31,37)(H2,34,35,36).

What are the key properties of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 506.53 g/mol, XLogP of 5.81, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 66958310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).