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

C22H20F4N6O3 — CID 156704074

IUPAC2-[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
SMILESCC(C)(C)c1cc2n(CC(=O)Nc3ccc(F)cn3)c3nc(OCC(F)(F)F)ccc3c(=O)n2n1
InChIInChI=1S/C22H20F4N6O3/c1-21(2,3)14-8-18-31(10-16(33)28-15-6-4-12(23)9-27-15)19-13(20(34)32(18)30-14)5-7-17(29-19)35-11-22(24,25)26/h4-9H,10-11H2,1-3H3,(H,27,28,33)
InChIKeyDDDRMYUENOUORX-UHFFFAOYSA-N
MW492.43 g/mol
LogP3.46
Rot. Bonds5

About 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

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 (PubChem CID 156704074) has the molecular formula C22H20F4N6O3 and a molecular weight of 492.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID156704074
Molecular FormulaC22H20F4N6O3
Molecular Weight492.43 g/mol
Exact Mass492.15
IUPAC Name2-[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
SMILESCC(C)(C)c1cc2n(CC(=O)Nc3ccc(F)cn3)c3nc(OCC(F)(F)F)ccc3c(=O)n2n1
InChIInChI=1S/C22H20F4N6O3/c1-21(2,3)14-8-18-31(10-16(33)28-15-6-4-12(23)9-27-15)19-13(20(34)32(18)30-14)5-7-17(29-19)35-11-22(24,25)26/h4-9H,10-11H2,1-3H3,(H,27,28,33)
InChIKeyDDDRMYUENOUORX-UHFFFAOYSA-N
XLogP3.46
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-(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
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-[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-(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
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
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
8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142564987
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
N-cyclopropyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142564807

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2n(CC(=O)Nc3ccc(F)cn3)c3nc(OCC(F)(F)F)ccc3c(=O)n2n1.
What is the InChIKey of 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?
The InChIKey is DDDRMYUENOUORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O3/c1-21(2,3)14-8-18-31(10-16(33)28-15-6-4-12(23)9-27-15)19-13(20(34)32(18)30-14)5-7-17(29-19)35-11-22(24,25)26/h4-9H,10-11H2,1-3H3,(H,27,28,33).
What are the key properties of 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?
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 has a molecular weight of 492.43 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 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 is sourced from PubChem (CID 156704074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).