11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine

C22H26FN7OS — CID 59311500

IUPAC11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CCN2CC(F)C2)=C3)c1C
InChIInChI=1S/C22H26FN7OS/c1-12-7-25-17(13(2)19(12)31-3)10-30-20-18-16(28-30)6-14(4-5-29-8-15(23)9-29)11-32-21(18)27-22(24)26-20/h6-7,15H,4-5,8-11H2,1-3H3,(H2,24,26,27)
InChIKeyJBKLIXJCASLDML-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.01
Rot. Bonds6

About 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine

11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine (PubChem CID 59311500) has the molecular formula C22H26FN7OS and a molecular weight of 455.56 g/mol. Its IUPAC name is 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine.

Molecular Properties

Compound Name11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine
PubChem CID59311500
Molecular FormulaC22H26FN7OS
Molecular Weight455.56 g/mol
Exact Mass455.19
IUPAC Name11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CCN2CC(F)C2)=C3)c1C
InChIInChI=1S/C22H26FN7OS/c1-12-7-25-17(13(2)19(12)31-3)10-30-20-18-16(28-30)6-14(4-5-29-8-15(23)9-29)11-32-21(18)27-22(24)26-20/h6-7,15H,4-5,8-11H2,1-3H3,(H2,24,26,27)
InChIKeyJBKLIXJCASLDML-UHFFFAOYSA-N
XLogP3.01
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine?
The IUPAC name of 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine (CID 59311500) is 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine.
What is the SMILES notation for 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine?
The canonical SMILES for 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CCN2CC(F)C2)=C3)c1C.
What is the InChIKey of 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine?
The InChIKey is JBKLIXJCASLDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7OS/c1-12-7-25-17(13(2)19(12)31-3)10-30-20-18-16(28-30)6-14(4-5-29-8-15(23)9-29)11-32-21(18)27-22(24)26-20/h6-7,15H,4-5,8-11H2,1-3H3,(H2,24,26,27).
What are the key properties of 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine?
11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine has a molecular weight of 455.56 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine is sourced from PubChem (CID 59311500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).