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

C26H27F5N6O2S — CID 177333584

IUPAC(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESC/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2cnsc2)O[C@@H](C)CCN1
InChIInChI=1S/C26H27F5N6O2S/c1-4-15-10-35-24(38)18-23(34-8-14-9-36-40-11-14)21(28)22(37-25(18)39-12(2)5-6-33-15)16-7-17(32)20(27)13(3)19(16)26(29,30)31/h4,7,9,11-12,33H,5-6,8,10,32H2,1-3H3,(H,34,37)(H,35,38)/b15-4-/t12-/m0/s1
InChIKeyUSEQWQNXPHUDAP-OHQFCFGZSA-N
MW582.60 g/mol
LogP5.40
Rot. Bonds4

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

(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333584) has the molecular formula C26H27F5N6O2S and a molecular weight of 582.60 g/mol. Its IUPAC name is (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

Compound Name(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333584
Molecular FormulaC26H27F5N6O2S
Molecular Weight582.60 g/mol
Exact Mass582.18
IUPAC Name(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESC/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2cnsc2)O[C@@H](C)CCN1
InChIInChI=1S/C26H27F5N6O2S/c1-4-15-10-35-24(38)18-23(34-8-14-9-36-40-11-14)21(28)22(37-25(18)39-12(2)5-6-33-15)16-7-17(32)20(27)13(3)19(16)26(29,30)31/h4,7,9,11-12,33H,5-6,8,10,32H2,1-3H3,(H,34,37)(H,35,38)/b15-4-/t12-/m0/s1
InChIKeyUSEQWQNXPHUDAP-OHQFCFGZSA-N
XLogP5.40
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The IUPAC name of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333584) is (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-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,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The canonical SMILES for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is C/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2cnsc2)O[C@@H](C)CCN1.
What is the InChIKey of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is USEQWQNXPHUDAP-OHQFCFGZSA-N. The full InChI is InChI=1S/C26H27F5N6O2S/c1-4-15-10-35-24(38)18-23(34-8-14-9-36-40-11-14)21(28)22(37-25(18)39-12(2)5-6-33-15)16-7-17(32)20(27)13(3)19(16)26(29,30)31/h4,7,9,11-12,33H,5-6,8,10,32H2,1-3H3,(H,34,37)(H,35,38)/b15-4-/t12-/m0/s1.
What are the key properties of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 582.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(1,2-thiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).