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

C26H31F7N6O2 — CID 177333500

IUPAC(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCN4CCCC(F)(F)C4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C26H31F7N6O2/c1-13-4-6-35-7-8-36-23(40)17-22(37-12-39-9-3-5-25(29,30)11-39)20(28)21(38-24(17)41-13)15-10-16(34)19(27)14(2)18(15)26(31,32)33/h10,13,35H,3-9,11-12,34H2,1-2H3,(H,36,40)(H,37,38)/t13-/m0/s1
InChIKeyNYBOMGOTTFTQSF-ZDUSSCGKSA-N
MW592.56 g/mol
LogP4.53
Rot. Bonds4

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333500) has the molecular formula C26H31F7N6O2 and a molecular weight of 592.56 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333500
Molecular FormulaC26H31F7N6O2
Molecular Weight592.56 g/mol
Exact Mass592.24
IUPAC Name(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCN4CCCC(F)(F)C4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C26H31F7N6O2/c1-13-4-6-35-7-8-36-23(40)17-22(37-12-39-9-3-5-25(29,30)11-39)20(28)21(38-24(17)41-13)15-10-16(34)19(27)14(2)18(15)26(31,32)33/h10,13,35H,3-9,11-12,34H2,1-2H3,(H,36,40)(H,37,38)/t13-/m0/s1
InChIKeyNYBOMGOTTFTQSF-ZDUSSCGKSA-N
XLogP4.53
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.56
LogP ≤ 54.53
H-Bond Donors ≤ 54
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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-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

12-[5-Amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;oxane
CID 177041660
12-[5-Amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one
CID 177041902
(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333469
(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one
CID 177333472
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-pentan-3-yloxypyridine-3-carbaldehyde;N,N'-dimethylethane-1,2-diamine;ethane
CID 177333484
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine
CID 177333489
(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333498
(3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333505
(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333511
(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-(thiadiazol-4-ylmethylamino)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333520
(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333526
(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333529

Frequently Asked Questions

What is the IUPAC name of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333500) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-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(NCN4CCCC(F)(F)C4)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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is NYBOMGOTTFTQSF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H31F7N6O2/c1-13-4-6-35-7-8-36-23(40)17-22(37-12-39-9-3-5-25(29,30)11-39)20(28)21(38-24(17)41-13)15-10-16(34)19(27)14(2)18(15)26(31,32)33/h10,13,35H,3-9,11-12,34H2,1-2H3,(H,36,40)(H,37,38)/t13-/m0/s1.
What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 592.56 g/mol, XLogP of 4.53, 4 rotatable bonds, 4 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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).