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

C24H24F3N7O — CID 58110020

IUPAC(9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1ncnn1-c1ccc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OCC(F)F)cc2)cc1F
InChIInChI=1S/C24H24F3N7O/c1-15-28-14-29-34(15)21-10-7-17(12-20(21)25)30-24-31-23-19(4-2-3-11-33(23)32-24)16-5-8-18(9-6-16)35-13-22(26)27/h5-10,12,14,19,22H,2-4,11,13H2,1H3,(H,30,32)/t19-/m0/s1
InChIKeyXFRURGLJVDXRQS-IBGZPJMESA-N
MW483.50 g/mol
LogP5.01
Rot. Bonds7

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

(9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110020) has the molecular formula C24H24F3N7O and a molecular weight of 483.50 g/mol. Its IUPAC name is (9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID58110020
Molecular FormulaC24H24F3N7O
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name(9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1ncnn1-c1ccc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OCC(F)F)cc2)cc1F
InChIInChI=1S/C24H24F3N7O/c1-15-28-14-29-34(15)21-10-7-17(12-20(21)25)30-24-31-23-19(4-2-3-11-33(23)32-24)16-5-8-18(9-6-16)35-13-22(26)27/h5-10,12,14,19,22H,2-4,11,13H2,1H3,(H,30,32)/t19-/m0/s1
InChIKeyXFRURGLJVDXRQS-IBGZPJMESA-N
XLogP5.01
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)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)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110020) is (9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1ncnn1-c1ccc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OCC(F)F)cc2)cc1F.
What is the InChIKey of (9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is XFRURGLJVDXRQS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-15-28-14-29-34(15)21-10-7-17(12-20(21)25)30-24-31-23-19(4-2-3-11-33(23)32-24)16-5-8-18(9-6-16)35-13-22(26)27/h5-10,12,14,19,22H,2-4,11,13H2,1H3,(H,30,32)/t19-/m0/s1.
What are the key properties of (9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 483.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).