2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine

C20H28FN5 — CID 171144896

IUPAC2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
SMILESCc1ccc(CN2CC(CF)C(c3nc(C4CCCCC4)n[nH]3)C2)nc1
InChIInChI=1S/C20H28FN5/c1-14-7-8-17(22-10-14)12-26-11-16(9-21)18(13-26)20-23-19(24-25-20)15-5-3-2-4-6-15/h7-8,10,15-16,18H,2-6,9,11-13H2,1H3,(H,23,24,25)
InChIKeyASSYZQGMSVIDDH-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.74
Rot. Bonds5

About 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine

2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine (PubChem CID 171144896) has the molecular formula C20H28FN5 and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
PubChem CID171144896
Molecular FormulaC20H28FN5
Molecular Weight357.48 g/mol
Exact Mass357.23
IUPAC Name2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
SMILESCc1ccc(CN2CC(CF)C(c3nc(C4CCCCC4)n[nH]3)C2)nc1
InChIInChI=1S/C20H28FN5/c1-14-7-8-17(22-10-14)12-26-11-16(9-21)18(13-26)20-23-19(24-25-20)15-5-3-2-4-6-15/h7-8,10,15-16,18H,2-6,9,11-13H2,1H3,(H,23,24,25)
InChIKeyASSYZQGMSVIDDH-UHFFFAOYSA-N
XLogP3.74
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine with MolForge

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Related Compounds

3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
CID 171144835
4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine
CID 171141371
1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 171144881
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 171141390
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 171141604
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 171141701
(3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661014
3-cyclopentyl-5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole
CID 104622352
4-methyl-1-[(5-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 81319689
1-methyl-4-[(5-methyl-2-pyridinyl)methyl]piperazine
CID 20791675
2-cyclohexyl-5-methylpyridine
CID 83382376
[1-[(5-methyl-2-pyridinyl)methyl]piperidin-4-yl]methanamine
CID 81312464

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine?
The IUPAC name of 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine (CID 171144896) is 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine.
What is the SMILES notation for 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine?
The canonical SMILES for 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine is Cc1ccc(CN2CC(CF)C(c3nc(C4CCCCC4)n[nH]3)C2)nc1.
What is the InChIKey of 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine?
The InChIKey is ASSYZQGMSVIDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5/c1-14-7-8-17(22-10-14)12-26-11-16(9-21)18(13-26)20-23-19(24-25-20)15-5-3-2-4-6-15/h7-8,10,15-16,18H,2-6,9,11-13H2,1H3,(H,23,24,25).
What are the key properties of 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine?
2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine has a molecular weight of 357.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine is sourced from PubChem (CID 171144896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).