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

C17H22FN7O — CID 68811915

IUPAC3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CC(F)C3)C2)CC1
InChIInChI=1S/C17H22FN7O/c18-12-10-25(11-12)17(26)14-7-13(9-22-14)23-3-5-24(6-4-23)16-15(8-19)20-1-2-21-16/h1-2,12-14,22H,3-7,9-11H2/t13-,14-/m0/s1
InChIKeyPWISMZGFDCCMOJ-KBPBESRZSA-N
MW359.41 g/mol
LogP-0.62
Rot. Bonds3

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

3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 68811915) has the molecular formula C17H22FN7O and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID68811915
Molecular FormulaC17H22FN7O
Molecular Weight359.41 g/mol
Exact Mass359.19
IUPAC Name3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CC(F)C3)C2)CC1
InChIInChI=1S/C17H22FN7O/c18-12-10-25(11-12)17(26)14-7-13(9-22-14)23-3-5-24(6-4-23)16-15(8-19)20-1-2-21-16/h1-2,12-14,22H,3-7,9-11H2/t13-,14-/m0/s1
InChIKeyPWISMZGFDCCMOJ-KBPBESRZSA-N
XLogP-0.62
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 5-0.62
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-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 68811915) is 3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CC(F)C3)C2)CC1.
What is the InChIKey of 3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is PWISMZGFDCCMOJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FN7O/c18-12-10-25(11-12)17(26)14-7-13(9-22-14)23-3-5-24(6-4-23)16-15(8-19)20-1-2-21-16/h1-2,12-14,22H,3-7,9-11H2/t13-,14-/m0/s1.
What are the key properties of 3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 359.41 g/mol, XLogP of -0.62, 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-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 68811915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).