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

C22H21FN6O2S — CID 156704054

IUPACN-(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
SMILESCc1ccc2c(=O)n3nc(C4CCSCC4)cc3n(CC(=O)Nc3ccc(F)cn3)c2n1
InChIInChI=1S/C22H21FN6O2S/c1-13-2-4-16-21(25-13)28(12-19(30)26-18-5-3-15(23)11-24-18)20-10-17(27-29(20)22(16)31)14-6-8-32-9-7-14/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,26,30)
InChIKeyKUOGFYNIQFITHT-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.14
Rot. Bonds4

About 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

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 (PubChem CID 156704054) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID156704054
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC NameN-(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
SMILESCc1ccc2c(=O)n3nc(C4CCSCC4)cc3n(CC(=O)Nc3ccc(F)cn3)c2n1
InChIInChI=1S/C22H21FN6O2S/c1-13-2-4-16-21(25-13)28(12-19(30)26-18-5-3-15(23)11-24-18)20-10-17(27-29(20)22(16)31)14-6-8-32-9-7-14/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,26,30)
InChIKeyKUOGFYNIQFITHT-UHFFFAOYSA-N
XLogP3.14
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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-(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
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
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-(2,6-dioxo-5-propan-2-yl-11-pyrrolidin-3-yl-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 142564891
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
(3R)-3-[8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-11-yl]pyrrolidine-1-carboxylic acid
CID 160915695
2-[2-cyclohexyl-5-(4-methylpiperazine-1-carbonyl)-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 175121313
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-[11-(2-cyclopropyl-5-methyl-4-pyridinyl)-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]-N-(5-fluoro-2-pyridinyl)acetamide
CID 156704031
4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 175568149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(=O)n3nc(C4CCSCC4)cc3n(CC(=O)Nc3ccc(F)cn3)c2n1.
What is the InChIKey of 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?
The InChIKey is KUOGFYNIQFITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-13-2-4-16-21(25-13)28(12-19(30)26-18-5-3-15(23)11-24-18)20-10-17(27-29(20)22(16)31)14-6-8-32-9-7-14/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,26,30).
What are the key properties of 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?
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 has a molecular weight of 452.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156704054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).