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

C18H23F2N7O — CID 68810297

IUPAC3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3C[C@@H](F)[C@@H](F)C3)C2)CC1
InChIInChI=1S/C18H23F2N7O/c19-13-10-27(11-14(13)20)18(28)15-7-12(9-24-15)25-3-5-26(6-4-25)17-16(8-21)22-1-2-23-17/h1-2,12-15,24H,3-7,9-11H2/t12-,13-,14+,15-/m0/s1
InChIKeyROEXYPBCVJKIDA-XQLPTFJDSA-N
MW391.43 g/mol
LogP-0.28
Rot. Bonds3

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

3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 68810297) has the molecular formula C18H23F2N7O and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID68810297
Molecular FormulaC18H23F2N7O
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3C[C@@H](F)[C@@H](F)C3)C2)CC1
InChIInChI=1S/C18H23F2N7O/c19-13-10-27(11-14(13)20)18(28)15-7-12(9-24-15)25-3-5-26(6-4-25)17-16(8-21)22-1-2-23-17/h1-2,12-15,24H,3-7,9-11H2/t12-,13-,14+,15-/m0/s1
InChIKeyROEXYPBCVJKIDA-XQLPTFJDSA-N
XLogP-0.28
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 5-0.28
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,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 68810297) is 3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3C[C@@H](F)[C@@H](F)C3)C2)CC1.
What is the InChIKey of 3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is ROEXYPBCVJKIDA-XQLPTFJDSA-N. The full InChI is InChI=1S/C18H23F2N7O/c19-13-10-27(11-14(13)20)18(28)15-7-12(9-24-15)25-3-5-26(6-4-25)17-16(8-21)22-1-2-23-17/h1-2,12-15,24H,3-7,9-11H2/t12-,13-,14+,15-/m0/s1.
What are the key properties of 3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of -0.28, 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,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 68810297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).