(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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

C24H23F5N6O2 — CID 177333538

IUPAC(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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
SMILESCc1c(F)c(N)cc(-c2nc3c(c(-c4cncnc4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C24H23F5N6O2/c1-11-3-4-31-5-6-34-22(36)17-16(13-8-32-10-33-9-13)20(26)21(35-23(17)37-11)14-7-15(30)19(25)12(2)18(14)24(27,28)29/h7-11,31H,3-6,30H2,1-2H3,(H,34,36)/t11-/m0/s1
InChIKeySIWAZCGFWGJSQX-NSHDSACASA-N
MW522.48 g/mol
LogP3.88
Rot. Bonds2

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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]-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 177333538) has the molecular formula C24H23F5N6O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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]-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 CID177333538
Molecular FormulaC24H23F5N6O2
Molecular Weight522.48 g/mol
Exact Mass522.18
IUPAC Name(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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
SMILESCc1c(F)c(N)cc(-c2nc3c(c(-c4cncnc4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C24H23F5N6O2/c1-11-3-4-31-5-6-34-22(36)17-16(13-8-32-10-33-9-13)20(26)21(35-23(17)37-11)14-7-15(30)19(25)12(2)18(14)24(27,28)29/h7-11,31H,3-6,30H2,1-2H3,(H,34,36)/t11-/m0/s1
InChIKeySIWAZCGFWGJSQX-NSHDSACASA-N
XLogP3.88
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.88
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]-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]-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 177333538) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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]-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]-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 Cc1c(F)c(N)cc(-c2nc3c(c(-c4cncnc4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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 SIWAZCGFWGJSQX-NSHDSACASA-N. The full InChI is InChI=1S/C24H23F5N6O2/c1-11-3-4-31-5-6-34-22(36)17-16(13-8-32-10-33-9-13)20(26)21(35-23(17)37-11)14-7-15(30)19(25)12(2)18(14)24(27,28)29/h7-11,31H,3-6,30H2,1-2H3,(H,34,36)/t11-/m0/s1.
What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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]-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 522.48 g/mol, XLogP of 3.88, 2 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]-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 177333538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).