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

C26H27F5N6O2 — CID 177333554

IUPAC(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-pyrimidin-5-yl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCCC1CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2-c2cncnc2)O[C@@H](C)CCN1
InChIInChI=1S/C26H27F5N6O2/c1-4-15-10-36-24(38)19-18(14-8-33-11-34-9-14)22(28)23(37-25(19)39-12(2)5-6-35-15)16-7-17(32)21(27)13(3)20(16)26(29,30)31/h7-9,11-12,15,35H,4-6,10,32H2,1-3H3,(H,36,38)/t12-,15?/m0/s1
InChIKeyWIUYGDBCYCZAQD-SFVWDYPZSA-N
MW550.53 g/mol
LogP4.66
Rot. Bonds3

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-pyrimidin-5-yl-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-pyrimidin-5-yl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333554) has the molecular formula C26H27F5N6O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-pyrimidin-5-yl-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-pyrimidin-5-yl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333554
Molecular FormulaC26H27F5N6O2
Molecular Weight550.53 g/mol
Exact Mass550.21
IUPAC Name(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-pyrimidin-5-yl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCCC1CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2-c2cncnc2)O[C@@H](C)CCN1
InChIInChI=1S/C26H27F5N6O2/c1-4-15-10-36-24(38)19-18(14-8-33-11-34-9-14)22(28)23(37-25(19)39-12(2)5-6-35-15)16-7-17(32)21(27)13(3)20(16)26(29,30)31/h7-9,11-12,15,35H,4-6,10,32H2,1-3H3,(H,36,38)/t12-,15?/m0/s1
InChIKeyWIUYGDBCYCZAQD-SFVWDYPZSA-N
XLogP4.66
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-pyrimidin-5-yl-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-pyrimidin-5-yl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333554) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethyl-13-fluoro-3-methyl-12-pyrimidin-5-yl-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-pyrimidin-5-yl-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-pyrimidin-5-yl-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)c2-c2cncnc2)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-pyrimidin-5-yl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is WIUYGDBCYCZAQD-SFVWDYPZSA-N. The full InChI is InChI=1S/C26H27F5N6O2/c1-4-15-10-36-24(38)19-18(14-8-33-11-34-9-14)22(28)23(37-25(19)39-12(2)5-6-35-15)16-7-17(32)21(27)13(3)20(16)26(29,30)31/h7-9,11-12,15,35H,4-6,10,32H2,1-3H3,(H,36,38)/t12-,15?/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-pyrimidin-5-yl-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-pyrimidin-5-yl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 550.53 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyrimidin-5-yl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).