(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile

C18H23FN6O — CID 58817832

IUPAC(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CC2CCC(C1)N2c1cnccn1
InChIInChI=1S/C18H23FN6O/c19-12-5-16(8-20)24(11-12)18(26)10-23-13-6-14-1-2-15(7-13)25(14)17-9-21-3-4-22-17/h3-4,9,12-16,23H,1-2,5-7,10-11H2/t12-,13?,14?,15?,16-/m0/s1
InChIKeyBAFGANIHKSMHAW-PHBWPOIHSA-N
MW358.42 g/mol
LogP1.03
Rot. Bonds4

About (2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 58817832) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID58817832
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CC2CCC(C1)N2c1cnccn1
InChIInChI=1S/C18H23FN6O/c19-12-5-16(8-20)24(11-12)18(26)10-23-13-6-14-1-2-15(7-13)25(14)17-9-21-3-4-22-17/h3-4,9,12-16,23H,1-2,5-7,10-11H2/t12-,13?,14?,15?,16-/m0/s1
InChIKeyBAFGANIHKSMHAW-PHBWPOIHSA-N
XLogP1.03
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.03
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-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 58817832) is (2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CC2CCC(C1)N2c1cnccn1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is BAFGANIHKSMHAW-PHBWPOIHSA-N. The full InChI is InChI=1S/C18H23FN6O/c19-12-5-16(8-20)24(11-12)18(26)10-23-13-6-14-1-2-15(7-13)25(14)17-9-21-3-4-22-17/h3-4,9,12-16,23H,1-2,5-7,10-11H2/t12-,13?,14?,15?,16-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 358.42 g/mol, XLogP of 1.03, 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-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58817832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).