1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine

C13H15ClFN5 — CID 169230287

IUPAC1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
SMILESCN1C[C@@H](F)C[C@H](Nc2nnc(Cl)c3ccncc23)C1
InChIInChI=1S/C13H15ClFN5/c1-20-6-8(15)4-9(7-20)17-13-11-5-16-3-2-10(11)12(14)18-19-13/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,19)/t8-,9-/m0/s1
InChIKeyJQMLQGQCDXYYHM-IUCAKERBSA-N
MW295.75 g/mol
LogP2.13
Rot. Bonds2

About 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine

1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 169230287) has the molecular formula C13H15ClFN5 and a molecular weight of 295.75 g/mol. Its IUPAC name is 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID169230287
Molecular FormulaC13H15ClFN5
Molecular Weight295.75 g/mol
Exact Mass295.10
IUPAC Name1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
SMILESCN1C[C@@H](F)C[C@H](Nc2nnc(Cl)c3ccncc23)C1
InChIInChI=1S/C13H15ClFN5/c1-20-6-8(15)4-9(7-20)17-13-11-5-16-3-2-10(11)12(14)18-19-13/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,19)/t8-,9-/m0/s1
InChIKeyJQMLQGQCDXYYHM-IUCAKERBSA-N
XLogP2.13
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine (CID 169230287) is 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine is CN1C[C@@H](F)C[C@H](Nc2nnc(Cl)c3ccncc23)C1.
What is the InChIKey of 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is JQMLQGQCDXYYHM-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15ClFN5/c1-20-6-8(15)4-9(7-20)17-13-11-5-16-3-2-10(11)12(14)18-19-13/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,19)/t8-,9-/m0/s1.
What are the key properties of 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine?
1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 295.75 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 169230287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).