3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile

C23H19FN6 — CID 139392887

IUPAC3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIInChI=1S/C23H19FN6/c24-19-5-2-6-20-21(19)29-23(28-20)18-12-27-11-17(15-4-1-3-14(9-15)10-25)22(18)30-8-7-16(26)13-30/h1-6,9,11-12,16H,7-8,13,26H2,(H,28,29)/t16-/m0/s1
InChIKeyIYRKHMONMSFYSC-INIZCTEOSA-N
MW398.45 g/mol
LogP3.84
Rot. Bonds3

About 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile

3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile (PubChem CID 139392887) has the molecular formula C23H19FN6 and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
PubChem CID139392887
Molecular FormulaC23H19FN6
Molecular Weight398.45 g/mol
Exact Mass398.17
IUPAC Name3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIInChI=1S/C23H19FN6/c24-19-5-2-6-20-21(19)29-23(28-20)18-12-27-11-17(15-4-1-3-14(9-15)10-25)22(18)30-8-7-16(26)13-30/h1-6,9,11-12,16H,7-8,13,26H2,(H,28,29)/t16-/m0/s1
InChIKeyIYRKHMONMSFYSC-INIZCTEOSA-N
XLogP3.84
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

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3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
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n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
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1H-Purin-6-amine, N-(2-(1H-indol-3-yl)ethyl)-
CID 165348

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The IUPAC name of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile (CID 139392887) is 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile is N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1.
What is the InChIKey of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The InChIKey is IYRKHMONMSFYSC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19FN6/c24-19-5-2-6-20-21(19)29-23(28-20)18-12-27-11-17(15-4-1-3-14(9-15)10-25)22(18)30-8-7-16(26)13-30/h1-6,9,11-12,16H,7-8,13,26H2,(H,28,29)/t16-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile has a molecular weight of 398.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 139392887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).