6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile

C16H14F4N6 — CID 163351761

IUPAC6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCCN(c3ncc(C(F)(F)F)cc3F)CC2)nn1
InChIInChI=1S/C16H14F4N6/c17-13-8-11(16(18,19)20)10-22-15(13)26-5-1-4-25(6-7-26)14-3-2-12(9-21)23-24-14/h2-3,8,10H,1,4-7H2
InChIKeyDFRMRLYLPWXPSW-UHFFFAOYSA-N
MW366.32 g/mol
LogP2.62
Rot. Bonds2

About 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile

6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile (PubChem CID 163351761) has the molecular formula C16H14F4N6 and a molecular weight of 366.32 g/mol. Its IUPAC name is 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
PubChem CID163351761
Molecular FormulaC16H14F4N6
Molecular Weight366.32 g/mol
Exact Mass366.12
IUPAC Name6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCCN(c3ncc(C(F)(F)F)cc3F)CC2)nn1
InChIInChI=1S/C16H14F4N6/c17-13-8-11(16(18,19)20)10-22-15(13)26-5-1-4-25(6-7-26)14-3-2-12(9-21)23-24-14/h2-3,8,10H,1,4-7H2
InChIKeyDFRMRLYLPWXPSW-UHFFFAOYSA-N
XLogP2.62
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile with MolForge

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Related Compounds

6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 155981344
3-fluoro-2-piperidin-1-yl-5-(trifluoromethyl)pyridine
CID 59514574
1-(6-fluoro-2-pyridinyl)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 171999708
5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 133358806
1-(5-bromo-3-fluoro-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 166605221
3-chloro-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 2766875
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 133418334
6-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pyridazine-3-carbonitrile
CID 163350137
6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
CID 163350765
5-chloro-6-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 139027073
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 26448463

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile (CID 163351761) is 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile is N#Cc1ccc(N2CCCN(c3ncc(C(F)(F)F)cc3F)CC2)nn1.
What is the InChIKey of 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile?
The InChIKey is DFRMRLYLPWXPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N6/c17-13-8-11(16(18,19)20)10-22-15(13)26-5-1-4-25(6-7-26)14-3-2-12(9-21)23-24-14/h2-3,8,10H,1,4-7H2.
What are the key properties of 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile?
6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile has a molecular weight of 366.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 163351761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).