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

C26H27F5N6O3 — CID 177333562

IUPAC(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(6-oxo-1H-pyridin-2-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4cccc(=O)[nH]4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C26H27F5N6O3/c1-12-6-7-33-8-9-34-24(39)18-23(35-11-14-4-3-5-17(38)36-14)21(28)22(37-25(18)40-12)15-10-16(32)20(27)13(2)19(15)26(29,30)31/h3-5,10,12,33H,6-9,11,32H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/t12-/m0/s1
InChIKeyRCYYJZYLVPHGIK-LBPRGKRZSA-N
MW566.53 g/mol
LogP3.73
Rot. Bonds4

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(6-oxo-1H-pyridin-2-yl)methylamino]-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-[(6-oxo-1H-pyridin-2-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333562) has the molecular formula C26H27F5N6O3 and a molecular weight of 566.53 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(6-oxo-1H-pyridin-2-yl)methylamino]-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-[(6-oxo-1H-pyridin-2-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333562
Molecular FormulaC26H27F5N6O3
Molecular Weight566.53 g/mol
Exact Mass566.21
IUPAC Name(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(6-oxo-1H-pyridin-2-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4cccc(=O)[nH]4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C26H27F5N6O3/c1-12-6-7-33-8-9-34-24(39)18-23(35-11-14-4-3-5-17(38)36-14)21(28)22(37-25(18)40-12)15-10-16(32)20(27)13(2)19(15)26(29,30)31/h3-5,10,12,33H,6-9,11,32H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/t12-/m0/s1
InChIKeyRCYYJZYLVPHGIK-LBPRGKRZSA-N
XLogP3.73
TPSA134.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(6-oxo-1H-pyridin-2-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one with MolForge

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Related Compounds

N-cycloheptyl-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162655994
N-cycloheptyl-5-(4-fluorophenyl)-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162671694
N-(2-hydroxyethyl)-2-methoxy-6-(2-methyl-3-phenylphenyl)pyridine-3-carboxamide
CID 166627372
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide
CID 150325479
2-Methyl-4-phenyl-6-[3,5-bis(trifluoromethyl)benzyl]-8,9-dihydro-7H-10-oxa-1,6-diazabenzocyclooctene-5(6H)-one
CID 11752273
8-(Aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896164
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-(methylaminomethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896165
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896166
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896167
N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
CID 15896169
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 15896177
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 18387241

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-[(6-oxo-1H-pyridin-2-yl)methylamino]-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-[(6-oxo-1H-pyridin-2-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333562) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(6-oxo-1H-pyridin-2-yl)methylamino]-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-[(6-oxo-1H-pyridin-2-yl)methylamino]-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-[(6-oxo-1H-pyridin-2-yl)methylamino]-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(NCc4cccc(=O)[nH]4)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-[(6-oxo-1H-pyridin-2-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is RCYYJZYLVPHGIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H27F5N6O3/c1-12-6-7-33-8-9-34-24(39)18-23(35-11-14-4-3-5-17(38)36-14)21(28)22(37-25(18)40-12)15-10-16(32)20(27)13(2)19(15)26(29,30)31/h3-5,10,12,33H,6-9,11,32H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/t12-/m0/s1.
What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(6-oxo-1H-pyridin-2-yl)methylamino]-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-[(6-oxo-1H-pyridin-2-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 566.53 g/mol, XLogP of 3.73, 4 rotatable bonds, 5 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-[(6-oxo-1H-pyridin-2-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).