3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile

C18H24FN7O — CID 68810220

IUPAC3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CC[C@H](F)C3)C2)CC1
InChIInChI=1S/C18H24FN7O/c19-13-1-4-26(12-13)18(27)15-9-14(11-23-15)24-5-7-25(8-6-24)17-16(10-20)21-2-3-22-17/h2-3,13-15,23H,1,4-9,11-12H2/t13-,14-,15-/m0/s1
InChIKeyZKQHFHRDPKHBSW-KKUMJFAQSA-N
MW373.44 g/mol
LogP-0.23
Rot. Bonds3

About 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile

3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 68810220) has the molecular formula C18H24FN7O and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID68810220
Molecular FormulaC18H24FN7O
Molecular Weight373.44 g/mol
Exact Mass373.20
IUPAC Name3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CC[C@H](F)C3)C2)CC1
InChIInChI=1S/C18H24FN7O/c19-13-1-4-26(12-13)18(27)15-9-14(11-23-15)24-5-7-25(8-6-24)17-16(10-20)21-2-3-22-17/h2-3,13-15,23H,1,4-9,11-12H2/t13-,14-,15-/m0/s1
InChIKeyZKQHFHRDPKHBSW-KKUMJFAQSA-N
XLogP-0.23
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 68810220) is 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CC[C@H](F)C3)C2)CC1.
What is the InChIKey of 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is ZKQHFHRDPKHBSW-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H24FN7O/c19-13-1-4-26(12-13)18(27)15-9-14(11-23-15)24-5-7-25(8-6-24)17-16(10-20)21-2-3-22-17/h2-3,13-15,23H,1,4-9,11-12H2/t13-,14-,15-/m0/s1.
What are the key properties of 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 373.44 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 68810220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).