3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C18H23FN6S — CID 154736953

IUPAC3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)c2nnc(C)c(C)c2C#N)cs1
InChIInChI=1S/C18H23FN6S/c1-11-12(2)22-23-18(17(11)6-20)24(4)9-16-5-14(19)7-25(16)8-15-10-26-13(3)21-15/h10,14,16H,5,7-9H2,1-4H3/t14-,16-/m0/s1
InChIKeyDIFASFGYRGLGJS-HOCLYGCPSA-N
MW374.49 g/mol
LogP2.78
Rot. Bonds5

About 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 154736953) has the molecular formula C18H23FN6S and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID154736953
Molecular FormulaC18H23FN6S
Molecular Weight374.49 g/mol
Exact Mass374.17
IUPAC Name3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)c2nnc(C)c(C)c2C#N)cs1
InChIInChI=1S/C18H23FN6S/c1-11-12(2)22-23-18(17(11)6-20)24(4)9-16-5-14(19)7-25(16)8-15-10-26-13(3)21-15/h10,14,16H,5,7-9H2,1-4H3/t14-,16-/m0/s1
InChIKeyDIFASFGYRGLGJS-HOCLYGCPSA-N
XLogP2.78
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 128971547
1-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]acetyl]imidazolidin-2-one
CID 128993919
N-(2,3-dihydro-1H-indol-7-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120857676
1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 128972237
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]oxane-3-carboxamide
CID 128973167
1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
CID 128972455
3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 128990672
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
CID 128972408
5,6-dimethyl-3-[methyl(pyrazin-2-ylmethyl)amino]pyridazine-4-carbonitrile
CID 133307673
6-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 128967048
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
CID 128971470
4-[[(1R,4S,7S)-7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 124803036

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 154736953) is 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)c2nnc(C)c(C)c2C#N)cs1.
What is the InChIKey of 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is DIFASFGYRGLGJS-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H23FN6S/c1-11-12(2)22-23-18(17(11)6-20)24(4)9-16-5-14(19)7-25(16)8-15-10-26-13(3)21-15/h10,14,16H,5,7-9H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 374.49 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 154736953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).