tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C21H24F2N6O4 — CID 169033332

IUPACtert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc([N+](=O)[O-])c(Nc2ccnc(C(F)F)c2)n1
InChIInChI=1S/C21H24F2N6O4/c1-21(2,3)33-20(30)28-11-13-9-14(28)10-27(13)17-5-4-16(29(31)32)19(26-17)25-12-6-7-24-15(8-12)18(22)23/h4-8,13-14,18H,9-11H2,1-3H3,(H,24,25,26)/t13-,14-/m1/s1
InChIKeyLWVBUZPRQDUURR-ZIAGYGMSSA-N
MW462.46 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 169033332) has the molecular formula C21H24F2N6O4 and a molecular weight of 462.46 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID169033332
Molecular FormulaC21H24F2N6O4
Molecular Weight462.46 g/mol
Exact Mass462.18
IUPAC Nametert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc([N+](=O)[O-])c(Nc2ccnc(C(F)F)c2)n1
InChIInChI=1S/C21H24F2N6O4/c1-21(2,3)33-20(30)28-11-13-9-14(28)10-27(13)17-5-4-16(29(31)32)19(26-17)25-12-6-7-24-15(8-12)18(22)23/h4-8,13-14,18H,9-11H2,1-3H3,(H,24,25,26)/t13-,14-/m1/s1
InChIKeyLWVBUZPRQDUURR-ZIAGYGMSSA-N
XLogP4.26
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 169033332) is tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc([N+](=O)[O-])c(Nc2ccnc(C(F)F)c2)n1.
What is the InChIKey of tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LWVBUZPRQDUURR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H24F2N6O4/c1-21(2,3)33-20(30)28-11-13-9-14(28)10-27(13)17-5-4-16(29(31)32)19(26-17)25-12-6-7-24-15(8-12)18(22)23/h4-8,13-14,18H,9-11H2,1-3H3,(H,24,25,26)/t13-,14-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 462.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 169033332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).