tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

C20H16F2N4O2 — CID 155792289

IUPACtert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc(F)ncc3F)nc21
InChIInChI=1S/C20H16F2N4O2/c1-20(2,3)28-19(27)26-16-6-7-23-9-13(16)11-4-5-15(25-18(11)26)12-8-17(22)24-10-14(12)21/h4-10H,1-3H3
InChIKeyFDGDXUCNGZUORM-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.71
Rot. Bonds1

About tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (PubChem CID 155792289) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
PubChem CID155792289
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Nametert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc(F)ncc3F)nc21
InChIInChI=1S/C20H16F2N4O2/c1-20(2,3)28-19(27)26-16-6-7-23-9-13(16)11-4-5-15(25-18(11)26)12-8-17(22)24-10-14(12)21/h4-10H,1-3H3
InChIKeyFDGDXUCNGZUORM-UHFFFAOYSA-N
XLogP4.71
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}carbamic acid methyl ester
CID 44444872
Deoxyvariolin B
CID 9860424
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11293909
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11304370
Cyclohexyl-[4-(1-acetyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
CID 44415978
US10202375, Example 2
CID 121271673
7-(4-fluorophenyl)-6-(pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 11001230
1-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-methyl-9H-2,4,5,9-tetraaza-fluorene
CID 11177283
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11201011
1-Ethyl-3-[7-(6-methyl-3-pyridinyl)-5-pyrimidin-2-ylimidazo[1,2-a]pyridin-2-yl]urea
CID 44555351
1-Ethyl-3-[7-pyridin-3-yl-5-[5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-2-yl]urea
CID 45484753
1-Ethyl-3-[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea
CID 45484763

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The IUPAC name of tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 155792289) is tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.
What is the SMILES notation for tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The canonical SMILES for tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc(F)ncc3F)nc21.
What is the InChIKey of tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The InChIKey is FDGDXUCNGZUORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-20(2,3)28-19(27)26-16-6-7-23-9-13(16)11-4-5-15(25-18(11)26)12-8-17(22)24-10-14(12)21/h4-10H,1-3H3.
What are the key properties of tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(2,5-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is sourced from PubChem (CID 155792289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).