(2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile

C16H20FN5 — CID 124881086

IUPAC(2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CN1CCCN(c2cncc(F)c2)CC1
InChIInChI=1S/C16H20FN5/c17-15-9-16(12-20-11-15)22-6-2-5-21(7-8-22)13-14(10-19)3-1-4-18/h9,11-12,14H,1-3,5-8,13H2/t14-/m0/s1
InChIKeyAIYCKDUGLGBWAF-AWEZNQCLSA-N
MW301.37 g/mol
LogP2.18
Rot. Bonds5

About (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile

(2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile (PubChem CID 124881086) has the molecular formula C16H20FN5 and a molecular weight of 301.37 g/mol. Its IUPAC name is (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
PubChem CID124881086
Molecular FormulaC16H20FN5
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name(2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CN1CCCN(c2cncc(F)c2)CC1
InChIInChI=1S/C16H20FN5/c17-15-9-16(12-20-11-15)22-6-2-5-21(7-8-22)13-14(10-19)3-1-4-18/h9,11-12,14H,1-3,5-8,13H2/t14-/m0/s1
InChIKeyAIYCKDUGLGBWAF-AWEZNQCLSA-N
XLogP2.18
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile?
The IUPAC name of (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile (CID 124881086) is (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile?
The canonical SMILES for (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile is N#CCC[C@@H](C#N)CN1CCCN(c2cncc(F)c2)CC1.
What is the InChIKey of (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile?
The InChIKey is AIYCKDUGLGBWAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20FN5/c17-15-9-16(12-20-11-15)22-6-2-5-21(7-8-22)13-14(10-19)3-1-4-18/h9,11-12,14H,1-3,5-8,13H2/t14-/m0/s1.
What are the key properties of (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile?
(2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile has a molecular weight of 301.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 124881086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).