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

C23H17F3N6 — CID 139392794

IUPAC5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cncc(-c3nc4c(F)c(F)ccc4[nH]3)c2N2CC[C@H](N)C2)ccc1F
InChIInChI=1S/C23H17F3N6/c24-17-2-1-12(7-13(17)8-27)15-9-29-10-16(22(15)32-6-5-14(28)11-32)23-30-19-4-3-18(25)20(26)21(19)31-23/h1-4,7,9-10,14H,5-6,11,28H2,(H,30,31)/t14-/m0/s1
InChIKeyKBDIPWWMSATCEK-AWEZNQCLSA-N
MW434.43 g/mol
LogP4.12
Rot. Bonds3

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

5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 139392794) has the molecular formula C23H17F3N6 and a molecular weight of 434.43 g/mol. Its IUPAC name is 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID139392794
Molecular FormulaC23H17F3N6
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cncc(-c3nc4c(F)c(F)ccc4[nH]3)c2N2CC[C@H](N)C2)ccc1F
InChIInChI=1S/C23H17F3N6/c24-17-2-1-12(7-13(17)8-27)15-9-29-10-16(22(15)32-6-5-14(28)11-32)23-30-19-4-3-18(25)20(26)21(19)31-23/h1-4,7,9-10,14H,5-6,11,28H2,(H,30,31)/t14-/m0/s1
InChIKeyKBDIPWWMSATCEK-AWEZNQCLSA-N
XLogP4.12
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.12
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-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile (CID 139392794) is 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile is N#Cc1cc(-c2cncc(-c3nc4c(F)c(F)ccc4[nH]3)c2N2CC[C@H](N)C2)ccc1F.
What is the InChIKey of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is KBDIPWWMSATCEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17F3N6/c24-17-2-1-12(7-13(17)8-27)15-9-29-10-16(22(15)32-6-5-14(28)11-32)23-30-19-4-3-18(25)20(26)21(19)31-23/h1-4,7,9-10,14H,5-6,11,28H2,(H,30,31)/t14-/m0/s1.
What are the key properties of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 434.43 g/mol, XLogP of 4.12, 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-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139392794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).