6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine

C13H21ClFN5 — CID 153382829

IUPAC6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine
SMILESCC1(C)C[C@H](Nc2nnc(Cl)cc2N)[C@H](F)C(C)(C)N1
InChIInChI=1S/C13H21ClFN5/c1-12(2)6-8(10(15)13(3,4)20-12)17-11-7(16)5-9(14)18-19-11/h5,8,10,20H,6H2,1-4H3,(H2,16,18)(H,17,19)/t8-,10-/m0/s1
InChIKeyOXJISFDGFVDSRU-WPRPVWTQSA-N
MW301.80 g/mol
LogP2.38
Rot. Bonds2

About 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine

6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine (PubChem CID 153382829) has the molecular formula C13H21ClFN5 and a molecular weight of 301.80 g/mol. Its IUPAC name is 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine.

Molecular Properties

Compound Name6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine
PubChem CID153382829
Molecular FormulaC13H21ClFN5
Molecular Weight301.80 g/mol
Exact Mass301.15
IUPAC Name6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine
SMILESCC1(C)C[C@H](Nc2nnc(Cl)cc2N)[C@H](F)C(C)(C)N1
InChIInChI=1S/C13H21ClFN5/c1-12(2)6-8(10(15)13(3,4)20-12)17-11-7(16)5-9(14)18-19-11/h5,8,10,20H,6H2,1-4H3,(H2,16,18)(H,17,19)/t8-,10-/m0/s1
InChIKeyOXJISFDGFVDSRU-WPRPVWTQSA-N
XLogP2.38
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine?
The IUPAC name of 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine (CID 153382829) is 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine.
What is the SMILES notation for 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine?
The canonical SMILES for 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine is CC1(C)C[C@H](Nc2nnc(Cl)cc2N)[C@H](F)C(C)(C)N1.
What is the InChIKey of 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine?
The InChIKey is OXJISFDGFVDSRU-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H21ClFN5/c1-12(2)6-8(10(15)13(3,4)20-12)17-11-7(16)5-9(14)18-19-11/h5,8,10,20H,6H2,1-4H3,(H2,16,18)(H,17,19)/t8-,10-/m0/s1.
What are the key properties of 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine?
6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine has a molecular weight of 301.80 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-N-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyridazine-3,4-diamine is sourced from PubChem (CID 153382829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).