(2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid

C20H22F2N6O2 — CID 150540719

IUPAC(2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid
SMILESCc1ccc(C[C@H]2N(C(=O)O)CCC(CNc3nccn4cnnc34)C2(F)F)cc1
InChIInChI=1S/C20H22F2N6O2/c1-13-2-4-14(5-3-13)10-16-20(21,22)15(6-8-28(16)19(29)30)11-24-17-18-26-25-12-27(18)9-7-23-17/h2-5,7,9,12,15-16H,6,8,10-11H2,1H3,(H,23,24)(H,29,30)/t15?,16-/m1/s1
InChIKeyIFURGHOTGSRABH-OEMAIJDKSA-N
MW416.43 g/mol
LogP3.09
Rot. Bonds5

About (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid

(2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid (PubChem CID 150540719) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid
PubChem CID150540719
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name(2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid
SMILESCc1ccc(C[C@H]2N(C(=O)O)CCC(CNc3nccn4cnnc34)C2(F)F)cc1
InChIInChI=1S/C20H22F2N6O2/c1-13-2-4-14(5-3-13)10-16-20(21,22)15(6-8-28(16)19(29)30)11-24-17-18-26-25-12-27(18)9-7-23-17/h2-5,7,9,12,15-16H,6,8,10-11H2,1H3,(H,23,24)(H,29,30)/t15?,16-/m1/s1
InChIKeyIFURGHOTGSRABH-OEMAIJDKSA-N
XLogP3.09
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(4-ethenylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 163928752
(3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 121415380
4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol
CID 113245585
N-[(3-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 103710803
3-methyl-2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]butanoic acid
CID 65226260
2-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)butanoic acid
CID 80539535
N-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 65030166
N-[2-(4-methylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 113245589
(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one
CID 125423903
2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol
CID 113347556
(3S)-1-(4-fluoro-2-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)piperidin-2-one
CID 97218828
3-methoxy-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)propanoic acid
CID 81077970

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid?
The IUPAC name of (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid (CID 150540719) is (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid is Cc1ccc(C[C@H]2N(C(=O)O)CCC(CNc3nccn4cnnc34)C2(F)F)cc1.
What is the InChIKey of (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid?
The InChIKey is IFURGHOTGSRABH-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c1-13-2-4-14(5-3-13)10-16-20(21,22)15(6-8-28(16)19(29)30)11-24-17-18-26-25-12-27(18)9-7-23-17/h2-5,7,9,12,15-16H,6,8,10-11H2,1H3,(H,23,24)(H,29,30)/t15?,16-/m1/s1.
What are the key properties of (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid?
(2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid has a molecular weight of 416.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-difluoro-2-[(4-methylphenyl)methyl]-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 150540719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).