tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate

C22H23FN6O2 — CID 118262483

IUPACtert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1cccc(Nc2ccc3c(n2)[nH]c2ccncc23)n1
InChIInChI=1S/C22H23FN6O2/c1-22(2,3)31-21(30)29(12-10-23)19-6-4-5-17(27-19)26-18-8-7-14-15-13-24-11-9-16(15)25-20(14)28-18/h4-9,11,13H,10,12H2,1-3H3,(H2,25,26,27,28)
InChIKeySDGQGBXROBIKPK-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate

tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate (PubChem CID 118262483) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate
PubChem CID118262483
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Nametert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1cccc(Nc2ccc3c(n2)[nH]c2ccncc23)n1
InChIInChI=1S/C22H23FN6O2/c1-22(2,3)31-21(30)29(12-10-23)19-6-4-5-17(27-19)26-18-8-7-14-15-13-24-11-9-16(15)25-20(14)28-18/h4-9,11,13H,10,12H2,1-3H3,(H2,25,26,27,28)
InChIKeySDGQGBXROBIKPK-UHFFFAOYSA-N
XLogP4.96
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate (CID 118262483) is tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)N(CCF)c1cccc(Nc2ccc3c(n2)[nH]c2ccncc23)n1.
What is the InChIKey of tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate?
The InChIKey is SDGQGBXROBIKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-22(2,3)31-21(30)29(12-10-23)19-6-4-5-17(27-19)26-18-8-7-14-15-13-24-11-9-16(15)25-20(14)28-18/h4-9,11,13H,10,12H2,1-3H3,(H2,25,26,27,28).
What are the key properties of tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate?
tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate has a molecular weight of 422.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate is sourced from PubChem (CID 118262483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).