N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C26H27F3N6O2S — CID 142373689

About N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 142373689) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

• Compound Name: N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
• PubChem CID: 142373689
• Molecular Formula: C26H27F3N6O2S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
• SMILES: CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C)CCN3S2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H27F3N6O2S/c1-30-25(36)18-5-3-4-6-20(18)33-21-12-24(31-13-19(21)26(27,28)29)32-16-7-8-22-23(11-16)37-15-17-14-34(2)9-10-35(22)38-17/h3-8,11-13,17H,9-10,14-15H2,1-2H3,(H,30,36)(H2,31,32,33)/t17-/m0/s1
• InChIKey: KRZQMMJNTBPHQI-KRWDZBQOSA-N
• XLogP: 5.11
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

The IUPAC name of N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 142373689) is N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

What is the SMILES notation for N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

The canonical SMILES for N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C)CCN3S2)ncc1C(F)(F)F.

What is the InChIKey of N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

The InChIKey is KRZQMMJNTBPHQI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c1-30-25(36)18-5-3-4-6-20(18)33-21-12-24(31-13-19(21)26(27,28)29)32-16-7-8-22-23(11-16)37-15-17-14-34(2)9-10-35(22)38-17/h3-8,11-13,17H,9-10,14-15H2,1-2H3,(H,30,36)(H2,31,32,33)/t17-/m0/s1.

What are the key properties of N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 544.60 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 142373689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).