(9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C25H25F4N7O2 — CID 46864360

IUPAC(9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OCC(F)(F)F)cc2)c(F)cc1-n1cnc(C)n1
InChIInChI=1S/C25H25F4N7O2/c1-15-30-14-36(33-15)21-11-19(26)20(12-22(21)37-2)31-24-32-23-18(5-3-4-10-35(23)34-24)16-6-8-17(9-7-16)38-13-25(27,28)29/h6-9,11-12,14,18H,3-5,10,13H2,1-2H3,(H,31,34)/t18-/m0/s1
InChIKeyMZOJBYNMNGPCME-SFHVURJKSA-N
MW531.51 g/mol
LogP5.32
Rot. Bonds7

About (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 46864360) has the molecular formula C25H25F4N7O2 and a molecular weight of 531.51 g/mol. Its IUPAC name is (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID46864360
Molecular FormulaC25H25F4N7O2
Molecular Weight531.51 g/mol
Exact Mass531.20
IUPAC Name(9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OCC(F)(F)F)cc2)c(F)cc1-n1cnc(C)n1
InChIInChI=1S/C25H25F4N7O2/c1-15-30-14-36(33-15)21-11-19(26)20(12-22(21)37-2)31-24-32-23-18(5-3-4-10-35(23)34-24)16-6-8-17(9-7-16)38-13-25(27,28)29/h6-9,11-12,14,18H,3-5,10,13H2,1-2H3,(H,31,34)/t18-/m0/s1
InChIKeyMZOJBYNMNGPCME-SFHVURJKSA-N
XLogP5.32
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 46864360) is (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OCC(F)(F)F)cc2)c(F)cc1-n1cnc(C)n1.
What is the InChIKey of (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is MZOJBYNMNGPCME-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25F4N7O2/c1-15-30-14-36(33-15)21-11-19(26)20(12-22(21)37-2)31-24-32-23-18(5-3-4-10-35(23)34-24)16-6-8-17(9-7-16)38-13-25(27,28)29/h6-9,11-12,14,18H,3-5,10,13H2,1-2H3,(H,31,34)/t18-/m0/s1.
What are the key properties of (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 531.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 46864360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).