(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C23H25F4N5O3S2 — CID 162619734

About (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 162619734) has the molecular formula C23H25F4N5O3S2 and a molecular weight of 559.61 g/mol. Its IUPAC name is (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• PubChem CID: 162619734
• Molecular Formula: C23H25F4N5O3S2
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.13
• IUPAC Name: (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• SMILES: Cc1cc(NC(=O)c2c3c(cn2C)SN[C@H]2CN(C(=O)C(=O)N[C@H](C)C(F)(F)F)C[C@H]2CS3)ccc1F
• InChI: InChI=1S/C23H25F4N5O3S2/c1-11-6-14(4-5-15(11)24)29-20(33)18-19-17(9-31(18)3)37-30-16-8-32(7-13(16)10-36-19)22(35)21(34)28-12(2)23(25,26)27/h4-6,9,12-13,16,30H,7-8,10H2,1-3H3,(H,28,34)(H,29,33)/t12-,13+,16+/m1/s1
• InChIKey: PRZWZDSEUNVEAT-WWGRRREGSA-N
• XLogP: 3.32
• TPSA: 95.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The IUPAC name of (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 162619734) is (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

What is the SMILES notation for (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The canonical SMILES for (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is Cc1cc(NC(=O)c2c3c(cn2C)SN[C@H]2CN(C(=O)C(=O)N[C@H](C)C(F)(F)F)C[C@H]2CS3)ccc1F.

What is the InChIKey of (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The InChIKey is PRZWZDSEUNVEAT-WWGRRREGSA-N. The full InChI is InChI=1S/C23H25F4N5O3S2/c1-11-6-14(4-5-15(11)24)29-20(33)18-19-17(9-31(18)3)37-30-16-8-32(7-13(16)10-36-19)22(35)21(34)28-12(2)23(25,26)27/h4-6,9,12-13,16,30H,7-8,10H2,1-3H3,(H,28,34)(H,29,33)/t12-,13+,16+/m1/s1.

What are the key properties of (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 162619734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).