5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C21H26FN7O — CID 156907681

IUPAC5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc([C@H]2CCN(C)C[C@@H]2F)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C21H26FN7O/c1-29-6-5-15(17(22)12-29)13-3-4-16(19(7-13)30-2)18-8-20(28-27-18)26-21-11-24-14(9-23)10-25-21/h3-4,7,10-11,15,17-18,20,27-28H,5-6,8,12H2,1-2H3,(H,25,26)/t15-,17+,18?,20?/m1/s1
InChIKeySYNXMVXOUYSATO-ACDCVWJWSA-N
MW411.49 g/mol
LogP2.09
Rot. Bonds5

About 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 156907681) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID156907681
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc([C@H]2CCN(C)C[C@@H]2F)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C21H26FN7O/c1-29-6-5-15(17(22)12-29)13-3-4-16(19(7-13)30-2)18-8-20(28-27-18)26-21-11-24-14(9-23)10-25-21/h3-4,7,10-11,15,17-18,20,27-28H,5-6,8,12H2,1-2H3,(H,25,26)/t15-,17+,18?,20?/m1/s1
InChIKeySYNXMVXOUYSATO-ACDCVWJWSA-N
XLogP2.09
TPSA98.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[5-[2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 146047582
5-[[5-[4-(ethylaminomethyl)-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 146047594
5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 146047629
5-[[5-[2-methoxy-4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 146047519
2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)pyrazolidin-3-yl]amino]benzonitrile
CID 146047553
5-[[5-[2-methoxy-4-[(3-methylazetidin-3-yl)methoxy]-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 167844786
5-[[5-[2-methoxy-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294952
5-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]pyridine-2-carbonitrile
CID 118294973
5-[[5-[4-(3-fluoro-1-methylazetidin-3-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294792
5-[[5-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 158433592
5-[[5-[4-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294831
5-[[6-bromo-5-[(1-methylpiperidin-4-yl)methoxy]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594973

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 156907681) is 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc([C@H]2CCN(C)C[C@@H]2F)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is SYNXMVXOUYSATO-ACDCVWJWSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-29-6-5-15(17(22)12-29)13-3-4-16(19(7-13)30-2)18-8-20(28-27-18)26-21-11-24-14(9-23)10-25-21/h3-4,7,10-11,15,17-18,20,27-28H,5-6,8,12H2,1-2H3,(H,25,26)/t15-,17+,18?,20?/m1/s1.
What are the key properties of 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 411.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 156907681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).