3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C16H17FN4O2 — CID 94664966

IUPAC3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@H](O)COc2ccc(F)cc2)c(C#N)c1C
InChIInChI=1S/C16H17FN4O2/c1-10-11(2)20-21-16(15(10)7-18)19-8-13(22)9-23-14-5-3-12(17)4-6-14/h3-6,13,22H,8-9H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyBKFJOSPPSJLREX-ZDUSSCGKSA-N
MW316.34 g/mol
LogP1.96
Rot. Bonds6

About 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 94664966) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID94664966
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@H](O)COc2ccc(F)cc2)c(C#N)c1C
InChIInChI=1S/C16H17FN4O2/c1-10-11(2)20-21-16(15(10)7-18)19-8-13(22)9-23-14-5-3-12(17)4-6-14/h3-6,13,22H,8-9H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyBKFJOSPPSJLREX-ZDUSSCGKSA-N
XLogP1.96
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-fluoroanilino)-3-[4-[(2R)-3-(4-fluoroanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1377310
3-[2-(2-methoxyphenoxy)propylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133324592
3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 80515942
5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile
CID 34013796
5-cyano-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-6-methylpyridine-2-carboxamide
CID 56784686
1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 107633833
5,6-dimethyl-3-(2,3,3-trimethylbutylamino)pyridazine-4-carbonitrile
CID 78966585
3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 94102555
5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile
CID 154748089
1-(4-fluorophenoxy)-3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propan-2-ol
CID 133272708
5-chloro-6-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyridine-3-carboxamide
CID 56798988
1-(4-fluorophenoxy)-3-(3-methylanilino)propan-2-ol
CID 60719889

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 94664966) is 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC[C@H](O)COc2ccc(F)cc2)c(C#N)c1C.
What is the InChIKey of 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is BKFJOSPPSJLREX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-10-11(2)20-21-16(15(10)7-18)19-8-13(22)9-23-14-5-3-12(17)4-6-14/h3-6,13,22H,8-9H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 316.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 94664966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).