4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole

C17H20FN5 — CID 95313599

IUPAC4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole
SMILESFc1cccc2[nH]c(CN3CCCC[C@H]3Cn3cccn3)nc12
InChIInChI=1S/C17H20FN5/c18-14-6-3-7-15-17(14)21-16(20-15)12-22-9-2-1-5-13(22)11-23-10-4-8-19-23/h3-4,6-8,10,13H,1-2,5,9,11-12H2,(H,20,21)/t13-/m0/s1
InChIKeySZLTXJUQVVFYRC-ZDUSSCGKSA-N
MW313.38 g/mol
LogP2.95
Rot. Bonds4

About 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole

4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole (PubChem CID 95313599) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole
PubChem CID95313599
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole
SMILESFc1cccc2[nH]c(CN3CCCC[C@H]3Cn3cccn3)nc12
InChIInChI=1S/C17H20FN5/c18-14-6-3-7-15-17(14)21-16(20-15)12-22-9-2-1-5-13(22)11-23-10-4-8-19-23/h3-4,6-8,10,13H,1-2,5,9,11-12H2,(H,20,21)/t13-/m0/s1
InChIKeySZLTXJUQVVFYRC-ZDUSSCGKSA-N
XLogP2.95
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole
CID 95311602
1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119908923
1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-ol
CID 110931038
(1R)-1-(2-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 129448916
(2R)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
CID 99932857
2-methyl-5-[[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]pyrazine
CID 95609229
3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 56780416
(1R)-1-(3-fluorophenyl)-2-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95343853
2-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]acetonitrile
CID 95609183
4-fluoro-2-[[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 95751044
5-chloro-4-[[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]thiadiazole
CID 95343944
5-chloro-4-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]thiadiazole
CID 95343943

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole (CID 95313599) is 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole is Fc1cccc2[nH]c(CN3CCCC[C@H]3Cn3cccn3)nc12.
What is the InChIKey of 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is SZLTXJUQVVFYRC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20FN5/c18-14-6-3-7-15-17(14)21-16(20-15)12-22-9-2-1-5-13(22)11-23-10-4-8-19-23/h3-4,6-8,10,13H,1-2,5,9,11-12H2,(H,20,21)/t13-/m0/s1.
What are the key properties of 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole?
4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 313.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 95313599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).