(4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

C20H21F2N5O2 — CID 134554593

IUPAC(4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3cnc(C#N)cn3)C(F)(F)C2)cc1
InChIInChI=1S/C20H21F2N5O2/c1-14-2-4-15(5-3-14)12-29-19(28)27-7-6-16(20(21,22)13-27)9-25-18-11-24-17(8-23)10-26-18/h2-5,10-11,16H,6-7,9,12-13H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyKETVMBDGSDMLIP-MRXNPFEDSA-N
MW401.42 g/mol
LogP3.36
Rot. Bonds5

About (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

(4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 134554593) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID134554593
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3cnc(C#N)cn3)C(F)(F)C2)cc1
InChIInChI=1S/C20H21F2N5O2/c1-14-2-4-15(5-3-14)12-29-19(28)27-7-6-16(20(21,22)13-27)9-25-18-11-24-17(8-23)10-26-18/h2-5,10-11,16H,6-7,9,12-13H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyKETVMBDGSDMLIP-MRXNPFEDSA-N
XLogP3.36
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (CID 134554593) is (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CNc3cnc(C#N)cn3)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is KETVMBDGSDMLIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-14-2-4-15(5-3-14)12-29-19(28)27-7-6-16(20(21,22)13-27)9-25-18-11-24-17(8-23)10-26-18/h2-5,10-11,16H,6-7,9,12-13H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
(4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 134554593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).