2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone

C22H22F3N5O — CID 58124003

IUPAC2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone
SMILESCC1(C)[C@@H]2Cc3cc4[nH]c(-c5cnccn5)nc4cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C22H22F3N5O/c1-20(2)17-9-12-8-14-15(29-18(28-14)16-11-26-5-6-27-16)10-13(12)21(20,3)4-7-30(17)19(31)22(23,24)25/h5-6,8,10-11,17H,4,7,9H2,1-3H3,(H,28,29)/t17-,21-/m0/s1
InChIKeyUDEOGMFUHQEWMX-UWJYYQICSA-N
MW429.45 g/mol
LogP4.02
Rot. Bonds1

About 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone

2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone (PubChem CID 58124003) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone
PubChem CID58124003
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone
SMILESCC1(C)[C@@H]2Cc3cc4[nH]c(-c5cnccn5)nc4cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C22H22F3N5O/c1-20(2)17-9-12-8-14-15(29-18(28-14)16-11-26-5-6-27-16)10-13(12)21(20,3)4-7-30(17)19(31)22(23,24)25/h5-6,8,10-11,17H,4,7,9H2,1-3H3,(H,28,29)/t17-,21-/m0/s1
InChIKeyUDEOGMFUHQEWMX-UWJYYQICSA-N
XLogP4.02
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone with MolForge

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Related Compounds

1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone
CID 58375234
3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
CID 67344629
6-fluoro-2-pyrazin-2-yl-1H-benzimidazole-5-carboxylic acid
CID 113398072
1-[2-(2-pyrazin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]ethanone
CID 141121788
[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone
CID 58375146
3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone
CID 77270676
10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
CID 67346123
5,7,7-trimethyl-2-pyrazin-2-yl-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 70421075
2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone
CID 126493718
3H-benzimidazol-5-yl-(5-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methanone
CID 67344296
2-methyl-6-pyrazin-2-ylpyridine-4-carboxylic acid
CID 138718150
3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
CID 58375200

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone (CID 58124003) is 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone is CC1(C)[C@@H]2Cc3cc4[nH]c(-c5cnccn5)nc4cc3[C@]1(C)CCN2C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone?
The InChIKey is UDEOGMFUHQEWMX-UWJYYQICSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-20(2)17-9-12-8-14-15(29-18(28-14)16-11-26-5-6-27-16)10-13(12)21(20,3)4-7-30(17)19(31)22(23,24)25/h5-6,8,10-11,17H,4,7,9H2,1-3H3,(H,28,29)/t17-,21-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone?
2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone has a molecular weight of 429.45 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1S,12S)-1,16,16-trimethyl-6-pyrazin-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]ethanone is sourced from PubChem (CID 58124003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).