5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile

C17H16F3N5 — CID 133358806

IUPAC5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cn1
InChIInChI=1S/C17H16F3N5/c18-17(19,20)13-2-5-16(23-11-13)25-7-1-6-24(8-9-25)15-4-3-14(10-21)22-12-15/h2-5,11-12H,1,6-9H2
InChIKeyGBPWLGCNYWALMF-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.08
Rot. Bonds2

About 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile

5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile (PubChem CID 133358806) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile
PubChem CID133358806
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC Name5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cn1
InChIInChI=1S/C17H16F3N5/c18-17(19,20)13-2-5-16(23-11-13)25-7-1-6-24(8-9-25)15-4-3-14(10-21)22-12-15/h2-5,11-12H,1,6-9H2
InChIKeyGBPWLGCNYWALMF-UHFFFAOYSA-N
XLogP3.08
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315
2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 155973955
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
CID 163351761
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
2,5-di(piperidin-1-yl)pyridine
CID 56695292
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603
5-[4-(4-aminophenyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 115490476
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile
CID 126697855
1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 2760779
5-morpholin-4-ylpyridine-2-carbonitrile
CID 43811106

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile (CID 133358806) is 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cn1.
What is the InChIKey of 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The InChIKey is GBPWLGCNYWALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c18-17(19,20)13-2-5-16(23-11-13)25-7-1-6-24(8-9-25)15-4-3-14(10-21)22-12-15/h2-5,11-12H,1,6-9H2.
What are the key properties of 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile has a molecular weight of 347.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 133358806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).