tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate

C25H33ClFN7O3 — CID 176639253

IUPACtert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2cc(N3C4CCC3CN(c3cc(Cl)nnc3N)C4)ccn2)[C@@H](F)C1
InChIInChI=1S/C25H33ClFN7O3/c1-25(2,3)37-24(35)32-9-7-20(18(27)14-32)36-22-10-15(6-8-29-22)34-16-4-5-17(34)13-33(12-16)19-11-21(26)30-31-23(19)28/h6,8,10-11,16-18,20H,4-5,7,9,12-14H2,1-3H3,(H2,28,31)/t16?,17?,18-,20+/m0/s1
InChIKeyDCJQVXMTIDEFNK-QQGUTBHFSA-N
MW534.04 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate (PubChem CID 176639253) has the molecular formula C25H33ClFN7O3 and a molecular weight of 534.04 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate
PubChem CID176639253
Molecular FormulaC25H33ClFN7O3
Molecular Weight534.04 g/mol
Exact Mass533.23
IUPAC Nametert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2cc(N3C4CCC3CN(c3cc(Cl)nnc3N)C4)ccn2)[C@@H](F)C1
InChIInChI=1S/C25H33ClFN7O3/c1-25(2,3)37-24(35)32-9-7-20(18(27)14-32)36-22-10-15(6-8-29-22)34-16-4-5-17(34)13-33(12-16)19-11-21(26)30-31-23(19)28/h6,8,10-11,16-18,20H,4-5,7,9,12-14H2,1-3H3,(H2,28,31)/t16?,17?,18-,20+/m0/s1
InChIKeyDCJQVXMTIDEFNK-QQGUTBHFSA-N
XLogP3.69
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate (CID 176639253) is tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2cc(N3C4CCC3CN(c3cc(Cl)nnc3N)C4)ccn2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate?
The InChIKey is DCJQVXMTIDEFNK-QQGUTBHFSA-N. The full InChI is InChI=1S/C25H33ClFN7O3/c1-25(2,3)37-24(35)32-9-7-20(18(27)14-32)36-22-10-15(6-8-29-22)34-16-4-5-17(34)13-33(12-16)19-11-21(26)30-31-23(19)28/h6,8,10-11,16-18,20H,4-5,7,9,12-14H2,1-3H3,(H2,28,31)/t16?,17?,18-,20+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate has a molecular weight of 534.04 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 176639253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).