(2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile

C17H23FN6O — CID 69331937

IUPAC(2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCN(c2cnccn2)CC1
InChIInChI=1S/C17H23FN6O/c1-17(2-6-23(7-3-17)15-10-20-4-5-21-15)22-11-16(25)24-12-13(18)8-14(24)9-19/h4-5,10,13-14,22H,2-3,6-8,11-12H2,1H3/t13-,14-/m0/s1
InChIKeyQELDLUWCRLBTJH-KBPBESRZSA-N
MW346.41 g/mol
LogP0.89
Rot. Bonds4

About (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 69331937) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID69331937
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name(2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCN(c2cnccn2)CC1
InChIInChI=1S/C17H23FN6O/c1-17(2-6-23(7-3-17)15-10-20-4-5-21-15)22-11-16(25)24-12-13(18)8-14(24)9-19/h4-5,10,13-14,22H,2-3,6-8,11-12H2,1H3/t13-,14-/m0/s1
InChIKeyQELDLUWCRLBTJH-KBPBESRZSA-N
XLogP0.89
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 69331937) is (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile is CC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCN(c2cnccn2)CC1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is QELDLUWCRLBTJH-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-17(2-6-23(7-3-17)15-10-20-4-5-21-15)22-11-16(25)24-12-13(18)8-14(24)9-19/h4-5,10,13-14,22H,2-3,6-8,11-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 346.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 69331937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).