(9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H21F3N8O2 — CID 147666772

IUPAC(9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-n3ccnn3)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H21F3N8O2/c1-13(22(23,24)25)10-18(34)16-2-3-17-20(28-16)33(15-5-8-31(17)12-15)21(35)29-19-11-14(4-6-26-19)32-9-7-27-30-32/h2-4,6-7,9,11,13,15H,5,8,10,12H2,1H3,(H,26,29,35)/t13-,15-/m0/s1
InChIKeyGMLMESOPGBQAFF-ZFWWWQNUSA-N
MW486.46 g/mol
LogP3.46
Rot. Bonds5

About (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 147666772) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID147666772
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name(9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-n3ccnn3)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H21F3N8O2/c1-13(22(23,24)25)10-18(34)16-2-3-17-20(28-16)33(15-5-8-31(17)12-15)21(35)29-19-11-14(4-6-26-19)32-9-7-27-30-32/h2-4,6-7,9,11,13,15H,5,8,10,12H2,1H3,(H,26,29,35)/t13-,15-/m0/s1
InChIKeyGMLMESOPGBQAFF-ZFWWWQNUSA-N
XLogP3.46
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

1-[2-[(1R,3S,5R)-3-[[6-(2,6-difluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009307
1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyridin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
CID 71009426
1-[2-oxo-2-[(1R,3S,5R)-3-[(6-propan-2-yl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009501
US9611277, Example 61
CID 86270846
[5-methyl-3-(triazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 86271773
[6-methyl-2-(triazol-1-yl)pyridin-3-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 86271869
US9611277, Example 187
CID 117637631
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118796768
US9663526, Example 35
CID 118878177
US9663526, Example 89
CID 118878325
US9663526, Example 34
CID 118878338
US9611262, Example 61
CID 118939380

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 147666772) is (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-n3ccnn3)ccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GMLMESOPGBQAFF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-13(22(23,24)25)10-18(34)16-2-3-17-20(28-16)33(15-5-8-31(17)12-15)21(35)29-19-11-14(4-6-26-19)32-9-7-27-30-32/h2-4,6-7,9,11,13,15H,5,8,10,12H2,1H3,(H,26,29,35)/t13-,15-/m0/s1.
What are the key properties of (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 486.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(triazol-1-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 147666772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).