6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile

C19H24F2N6O — CID 68811565

IUPAC6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)nc1
InChIInChI=1S/C19H24F2N6O/c20-19(21)3-4-27(13-19)18(28)16-9-15(12-23-16)25-5-7-26(8-6-25)17-2-1-14(10-22)11-24-17/h1-2,11,15-16,23H,3-9,12-13H2/t15-,16-/m0/s1
InChIKeyVKXQYBXVAHIOIU-HOTGVXAUSA-N
MW390.44 g/mol
LogP0.67
Rot. Bonds3

About 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 68811565) has the molecular formula C19H24F2N6O and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID68811565
Molecular FormulaC19H24F2N6O
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)nc1
InChIInChI=1S/C19H24F2N6O/c20-19(21)3-4-27(13-19)18(28)16-9-15(12-23-16)25-5-7-26(8-6-25)17-2-1-14(10-22)11-24-17/h1-2,11,15-16,23H,3-9,12-13H2/t15-,16-/m0/s1
InChIKeyVKXQYBXVAHIOIU-HOTGVXAUSA-N
XLogP0.67
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 68811565) is 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)nc1.
What is the InChIKey of 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is VKXQYBXVAHIOIU-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24F2N6O/c20-19(21)3-4-27(13-19)18(28)16-9-15(12-23-16)25-5-7-26(8-6-25)17-2-1-14(10-22)11-24-17/h1-2,11,15-16,23H,3-9,12-13H2/t15-,16-/m0/s1.
What are the key properties of 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 390.44 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 68811565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).