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

C26H26F5N7O2S — CID 177333517

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-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]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333517) has the molecular formula C26H26F5N7O2S and a molecular weight of 595.60 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-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]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• PubChem CID: 177333517
• Molecular Formula: C26H26F5N7O2S
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.18
• IUPAC Name: (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• SMILES: C=CC=C1CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ncsn2)O[C@@H](C)CCN1
• InChI: InChI=1S/C26H26F5N7O2S/c1-4-5-14-9-35-24(39)18-23(34-10-17-36-11-41-38-17)21(28)22(37-25(18)40-12(2)6-7-33-14)15-8-16(32)20(27)13(3)19(15)26(29,30)31/h4-5,8,11-12,33H,1,6-7,9-10,32H2,2-3H3,(H,34,37)(H,35,39)/t12-/m0/s1
• InChIKey: CZBARIILXBRBFE-LBPRGKRZSA-N
• XLogP: 4.96
• TPSA: 127.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	4.96
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]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-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]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333517) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-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]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-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]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is C=CC=C1CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ncsn2)O[C@@H](C)CCN1.

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

The InChIKey is CZBARIILXBRBFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H26F5N7O2S/c1-4-5-14-9-35-24(39)18-23(34-10-17-36-11-41-38-17)21(28)22(37-25(18)40-12(2)6-7-33-14)15-8-16(32)20(27)13(3)19(15)26(29,30)31/h4-5,8,11-12,33H,1,6-7,9-10,32H2,2-3H3,(H,34,37)(H,35,39)/t12-/m0/s1.

What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-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]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 595.60 g/mol, XLogP of 4.96, 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]-13-fluoro-3-methyl-7-prop-2-enylidene-12-(1,2,4-thiadiazol-3-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).