(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C25H28F5N7O2S — CID 177333553

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333553) has the molecular formula C25H28F5N7O2S and a molecular weight of 585.60 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

• Compound Name: (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• PubChem CID: 177333553
• Molecular Formula: C25H28F5N7O2S
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.19
• IUPAC Name: (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• SMILES: CCC1CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ncns2)O[C@@H](C)CCN1
• InChI: InChI=1S/C25H28F5N7O2S/c1-4-13-8-34-23(38)17-22(33-9-16-35-10-36-40-16)20(27)21(37-24(17)39-11(2)5-6-32-13)14-7-15(31)19(26)12(3)18(14)25(28,29)30/h7,10-11,13,32H,4-6,8-9,31H2,1-3H3,(H,33,37)(H,34,38)/t11-,13?/m0/s1
• InChIKey: SECJZIKVHFHFED-AMGKYWFPSA-N
• XLogP: 4.67
• TPSA: 127.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The IUPAC name of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333553) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

What is the SMILES notation for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The canonical SMILES for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is CCC1CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ncns2)O[C@@H](C)CCN1.

What is the InChIKey of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The InChIKey is SECJZIKVHFHFED-AMGKYWFPSA-N. The full InChI is InChI=1S/C25H28F5N7O2S/c1-4-13-8-34-23(38)17-22(33-9-16-35-10-36-40-16)20(27)21(37-24(17)39-11(2)5-6-32-13)14-7-15(31)19(26)12(3)18(14)25(28,29)30/h7,10-11,13,32H,4-6,8-9,31H2,1-3H3,(H,33,37)(H,34,38)/t11-,13?/m0/s1.

What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 585.60 g/mol, XLogP of 4.67, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-(1,2,4-thiadiazol-5-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).