2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide

C22H25FN8O2 — CID 175121316

IUPAC2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide
SMILESCC(C)Nc1ncc2c(=O)n3nc(C(C)(C)C)cc3n(CC(=O)Nc3ccc(F)cn3)c2n1
InChIInChI=1S/C22H25FN8O2/c1-12(2)26-21-25-10-14-19(28-21)30(11-17(32)27-16-7-6-13(23)9-24-16)18-8-15(22(3,4)5)29-31(18)20(14)33/h6-10,12H,11H2,1-5H3,(H,24,27,32)(H,25,26,28)
InChIKeyLVEIZTNDCXEZNE-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.73
Rot. Bonds5

About 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide

2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide (PubChem CID 175121316) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide
PubChem CID175121316
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide
SMILESCC(C)Nc1ncc2c(=O)n3nc(C(C)(C)C)cc3n(CC(=O)Nc3ccc(F)cn3)c2n1
InChIInChI=1S/C22H25FN8O2/c1-12(2)26-21-25-10-14-19(28-21)30(11-17(32)27-16-7-6-13(23)9-24-16)18-8-15(22(3,4)5)29-31(18)20(14)33/h6-10,12H,11H2,1-5H3,(H,24,27,32)(H,25,26,28)
InChIKeyLVEIZTNDCXEZNE-UHFFFAOYSA-N
XLogP2.73
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide with MolForge

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Related Compounds

2-(5-tert-butyl-8-oxo-12-propan-2-yl-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10,12-pentaen-2-yl)-N-(5-fluoro-2-pyridinyl)acetamide
CID 175115938
2-[5-tert-butyl-8-oxo-12-(2,2,2-trifluoroethoxy)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10,12-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 156704074
2-[11-tert-butyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 148723829
N-(5-fluoro-2-pyridinyl)-2-(8-oxo-5-prop-1-en-2-yl-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10,12-pentaen-2-yl)acetamide
CID 156703976
2-(5-cyclohexyl-11-methyl-8-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10,12-pentaen-2-yl)-N-(5-fluoro-2-pyridinyl)acetamide
CID 175117311
N-(5-fluoro-2-pyridinyl)-2-[12-methyl-8-oxo-5-(thian-4-yl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10,12-pentaen-2-yl]acetamide
CID 156704054
2-[5-(cyclopropylamino)-8-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10,12-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 175354076
CID 174028328
CID 174028328
N-(5-fluoro-2-pyridinyl)-2-[8-oxo-5-(oxolan-3-ylamino)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10,12-pentaen-2-yl]acetamide
CID 156704070
2-(5-tert-butyl-8-oxo-4-sulfanylidene-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-7-yl)-N-(5-fluoro-2-pyridinyl)acetamide
CID 164884904
N-(5-fluoro-2-pyridinyl)-2-[11-(2-hydroxyethylamino)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide;molecular hydrogen
CID 159497941
2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 154697460

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide?
The IUPAC name of 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide (CID 175121316) is 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide?
The canonical SMILES for 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide is CC(C)Nc1ncc2c(=O)n3nc(C(C)(C)C)cc3n(CC(=O)Nc3ccc(F)cn3)c2n1.
What is the InChIKey of 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide?
The InChIKey is LVEIZTNDCXEZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-12(2)26-21-25-10-14-19(28-21)30(11-17(32)27-16-7-6-13(23)9-24-16)18-8-15(22(3,4)5)29-31(18)20(14)33/h6-10,12H,11H2,1-5H3,(H,24,27,32)(H,25,26,28).
What are the key properties of 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide?
2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide has a molecular weight of 452.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-8-oxo-12-(propan-2-ylamino)-2,6,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]-N-(5-fluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 175121316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).