tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate

C17H21ClFN5O2 — CID 169230209

IUPACtert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](Nc2nnc(Cl)c3cnccc23)C1
InChIInChI=1S/C17H21ClFN5O2/c1-17(2,3)26-16(25)24-8-10(19)6-11(9-24)21-15-12-4-5-20-7-13(12)14(18)22-23-15/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyZIIXNFGMOPXLLV-GHMZBOCLSA-N
MW381.84 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 169230209) has the molecular formula C17H21ClFN5O2 and a molecular weight of 381.84 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate
PubChem CID169230209
Molecular FormulaC17H21ClFN5O2
Molecular Weight381.84 g/mol
Exact Mass381.14
IUPAC Nametert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](Nc2nnc(Cl)c3cnccc23)C1
InChIInChI=1S/C17H21ClFN5O2/c1-17(2,3)26-16(25)24-8-10(19)6-11(9-24)21-15-12-4-5-20-7-13(12)14(18)22-23-15/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyZIIXNFGMOPXLLV-GHMZBOCLSA-N
XLogP3.44
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate (CID 169230209) is tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](Nc2nnc(Cl)c3cnccc23)C1.
What is the InChIKey of tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate?
The InChIKey is ZIIXNFGMOPXLLV-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H21ClFN5O2/c1-17(2,3)26-16(25)24-8-10(19)6-11(9-24)21-15-12-4-5-20-7-13(12)14(18)22-23-15/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,21,23)/t10-,11-/m1/s1.
What are the key properties of tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate?
tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 381.84 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-3-[(4-chloropyrido[3,4-d]pyridazin-1-yl)amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 169230209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).