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

C23H18F2N6 — CID 139392614

IUPAC5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)ccc1F
InChIInChI=1S/C23H18F2N6/c24-18-5-4-13(8-14(18)9-26)16-10-28-11-17(22(16)31-7-6-15(27)12-31)23-29-20-3-1-2-19(25)21(20)30-23/h1-5,8,10-11,15H,6-7,12,27H2,(H,29,30)/t15-/m0/s1
InChIKeyOSPNXWNNUPHDTD-HNNXBMFYSA-N
MW416.44 g/mol
LogP3.98
Rot. Bonds3

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

5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 139392614) has the molecular formula C23H18F2N6 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID139392614
Molecular FormulaC23H18F2N6
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)ccc1F
InChIInChI=1S/C23H18F2N6/c24-18-5-4-13(8-14(18)9-26)16-10-28-11-17(22(16)31-7-6-15(27)12-31)23-29-20-3-1-2-19(25)21(20)30-23/h1-5,8,10-11,15H,6-7,12,27H2,(H,29,30)/t15-/m0/s1
InChIKeyOSPNXWNNUPHDTD-HNNXBMFYSA-N
XLogP3.98
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile (CID 139392614) is 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile is N#Cc1cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)ccc1F.
What is the InChIKey of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is OSPNXWNNUPHDTD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18F2N6/c24-18-5-4-13(8-14(18)9-26)16-10-28-11-17(22(16)31-7-6-15(27)12-31)23-29-20-3-1-2-19(25)21(20)30-23/h1-5,8,10-11,15H,6-7,12,27H2,(H,29,30)/t15-/m0/s1.
What are the key properties of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 416.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139392614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).