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

C18H23F2N7O — CID 68811735

IUPAC3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1
InChIInChI=1S/C18H23F2N7O/c19-18(20)1-4-27(12-18)17(28)14-9-13(11-24-14)25-5-7-26(8-6-25)16-15(10-21)22-2-3-23-16/h2-3,13-14,24H,1,4-9,11-12H2/t13-,14-/m0/s1
InChIKeyYCAINWXOQABFDI-KBPBESRZSA-N
MW391.43 g/mol
LogP0.07
Rot. Bonds3

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

3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 68811735) has the molecular formula C18H23F2N7O and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID68811735
Molecular FormulaC18H23F2N7O
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1
InChIInChI=1S/C18H23F2N7O/c19-18(20)1-4-27(12-18)17(28)14-9-13(11-24-14)25-5-7-26(8-6-25)16-15(10-21)22-2-3-23-16/h2-3,13-14,24H,1,4-9,11-12H2/t13-,14-/m0/s1
InChIKeyYCAINWXOQABFDI-KBPBESRZSA-N
XLogP0.07
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 ≤ 50.07
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-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 68811735) is 3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1.
What is the InChIKey of 3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is YCAINWXOQABFDI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23F2N7O/c19-18(20)1-4-27(12-18)17(28)14-9-13(11-24-14)25-5-7-26(8-6-25)16-15(10-21)22-2-3-23-16/h2-3,13-14,24H,1,4-9,11-12H2/t13-,14-/m0/s1.
What are the key properties of 3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 0.07, 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-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 68811735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).