2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile

C22H15F4N5O2 — CID 155519995

IUPAC2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cc(C(F)(F)F)ccc3F)cc12
InChIInChI=1S/C22H15F4N5O2/c1-32-18-11(10-27)2-5-16-14(18)9-17(28-16)20-29-21-19(33-7-6-31(21)30-20)13-8-12(22(24,25)26)3-4-15(13)23/h2-5,8-9,19,28H,6-7H2,1H3/t19-/m0/s1
InChIKeyBTPYYDSSAJFREI-IBGZPJMESA-N
MW457.39 g/mol
LogP4.58
Rot. Bonds3

About 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile

2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile (PubChem CID 155519995) has the molecular formula C22H15F4N5O2 and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile
PubChem CID155519995
Molecular FormulaC22H15F4N5O2
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cc(C(F)(F)F)ccc3F)cc12
InChIInChI=1S/C22H15F4N5O2/c1-32-18-11(10-27)2-5-16-14(18)9-17(28-16)20-29-21-19(33-7-6-31(21)30-20)13-8-12(22(24,25)26)3-4-15(13)23/h2-5,8-9,19,28H,6-7H2,1H3/t19-/m0/s1
InChIKeyBTPYYDSSAJFREI-IBGZPJMESA-N
XLogP4.58
TPSA88.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile?
The IUPAC name of 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile (CID 155519995) is 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile is COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cc(C(F)(F)F)ccc3F)cc12.
What is the InChIKey of 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile?
The InChIKey is BTPYYDSSAJFREI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H15F4N5O2/c1-32-18-11(10-27)2-5-16-14(18)9-17(28-16)20-29-21-19(33-7-6-31(21)30-20)13-8-12(22(24,25)26)3-4-15(13)23/h2-5,8-9,19,28H,6-7H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile?
2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile has a molecular weight of 457.39 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-[2-fluoro-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile is sourced from PubChem (CID 155519995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).