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

C23H18ClFN6 — CID 139392859

IUPAC3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2cncc(-c3nc4c(Cl)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIInChI=1S/C23H18ClFN6/c24-19-2-1-3-20-21(19)30-23(29-20)18-11-28-10-17(22(18)31-5-4-16(27)12-31)14-6-13(9-26)7-15(25)8-14/h1-3,6-8,10-11,16H,4-5,12,27H2,(H,29,30)/t16-/m0/s1
InChIKeyPANOLJWIMSTRFL-INIZCTEOSA-N
MW432.89 g/mol
LogP4.49
Rot. Bonds3

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

3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile (PubChem CID 139392859) has the molecular formula C23H18ClFN6 and a molecular weight of 432.89 g/mol. Its IUPAC name is 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
PubChem CID139392859
Molecular FormulaC23H18ClFN6
Molecular Weight432.89 g/mol
Exact Mass432.13
IUPAC Name3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2cncc(-c3nc4c(Cl)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIInChI=1S/C23H18ClFN6/c24-19-2-1-3-20-21(19)30-23(29-20)18-11-28-10-17(22(18)31-5-4-16(27)12-31)14-6-13(9-26)7-15(25)8-14/h1-3,6-8,10-11,16H,4-5,12,27H2,(H,29,30)/t16-/m0/s1
InChIKeyPANOLJWIMSTRFL-INIZCTEOSA-N
XLogP4.49
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile (CID 139392859) is 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(-c2cncc(-c3nc4c(Cl)cccc4[nH]3)c2N2CC[C@H](N)C2)c1.
What is the InChIKey of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The InChIKey is PANOLJWIMSTRFL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18ClFN6/c24-19-2-1-3-20-21(19)30-23(29-20)18-11-28-10-17(22(18)31-5-4-16(27)12-31)14-6-13(9-26)7-15(25)8-14/h1-3,6-8,10-11,16H,4-5,12,27H2,(H,29,30)/t16-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile has a molecular weight of 432.89 g/mol, XLogP of 4.49, 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-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile is sourced from PubChem (CID 139392859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).