3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile

C25H21FN8O2 — CID 164602358

IUPAC3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3CCN(C(=O)c4ccc(-c5nn[nH]n5)cn4)CC3)n2)c(F)c1
InChIInChI=1S/C25H21FN8O2/c26-20-12-16(13-27)4-5-19(20)15-36-23-3-1-2-21(29-23)17-8-10-34(11-9-17)25(35)22-7-6-18(14-28-22)24-30-32-33-31-24/h1-7,12,14,17H,8-11,15H2,(H,30,31,32,33)
InChIKeyJLUBMZZMNMIUFW-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.27
Rot. Bonds6

About 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 164602358) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID164602358
Molecular FormulaC25H21FN8O2
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Name3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3CCN(C(=O)c4ccc(-c5nn[nH]n5)cn4)CC3)n2)c(F)c1
InChIInChI=1S/C25H21FN8O2/c26-20-12-16(13-27)4-5-19(20)15-36-23-3-1-2-21(29-23)17-8-10-34(11-9-17)25(35)22-7-6-18(14-28-22)24-30-32-33-31-24/h1-7,12,14,17H,8-11,15H2,(H,30,31,32,33)
InChIKeyJLUBMZZMNMIUFW-UHFFFAOYSA-N
XLogP3.27
TPSA133.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-fluoro-4-[(6-piperidin-1-id-4-yl-2-pyridinyl)oxymethyl]benzonitrile
CID 178135367
methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate
CID 178135499
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 134611095
6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(oxetan-2-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid
CID 166913428
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid
CID 162517516
(4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid
CID 162737808
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate
CID 178135601
2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine
CID 178135608
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid
CID 166913322
(3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid
CID 164708910
6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid
CID 166913492
4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 135133905

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 164602358) is 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile is N#Cc1ccc(COc2cccc(C3CCN(C(=O)c4ccc(-c5nn[nH]n5)cn4)CC3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is JLUBMZZMNMIUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O2/c26-20-12-16(13-27)4-5-19(20)15-36-23-3-1-2-21(29-23)17-8-10-34(11-9-17)25(35)22-7-6-18(14-28-22)24-30-32-33-31-24/h1-7,12,14,17H,8-11,15H2,(H,30,31,32,33).
What are the key properties of 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 484.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 164602358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).