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

C19H24F2N6O — CID 44565872

IUPAC2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1
InChIInChI=1S/C19H24F2N6O/c20-19(21)3-5-27(13-19)18(28)16-10-15(12-24-16)25-6-8-26(9-7-25)17-14(11-22)2-1-4-23-17/h1-2,4,15-16,24H,3,5-10,12-13H2/t15-,16-/m0/s1
InChIKeyNOMKZQKLENFAJZ-HOTGVXAUSA-N
MW390.44 g/mol
LogP0.67
Rot. Bonds3

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

2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 44565872) has the molecular formula C19H24F2N6O and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID44565872
Molecular FormulaC19H24F2N6O
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1
InChIInChI=1S/C19H24F2N6O/c20-19(21)3-5-27(13-19)18(28)16-10-15(12-24-16)25-6-8-26(9-7-25)17-14(11-22)2-1-4-23-17/h1-2,4,15-16,24H,3,5-10,12-13H2/t15-,16-/m0/s1
InChIKeyNOMKZQKLENFAJZ-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 2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 44565872) is 2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1.
What is the InChIKey of 2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NOMKZQKLENFAJZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24F2N6O/c20-19(21)3-5-27(13-19)18(28)16-10-15(12-24-16)25-6-8-26(9-7-25)17-14(11-22)2-1-4-23-17/h1-2,4,15-16,24H,3,5-10,12-13H2/t15-,16-/m0/s1.
What are the key properties of 2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[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 2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 44565872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).