3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile

C24H21FN6O — CID 139392526

IUPAC3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CCC(N)(CO)C2)c1
InChIInChI=1S/C24H21FN6O/c25-19-5-2-6-20-21(19)30-23(29-20)18-12-28-11-17(16-4-1-3-15(9-16)10-26)22(18)31-8-7-24(27,13-31)14-32/h1-6,9,11-12,32H,7-8,13-14,27H2,(H,29,30)
InChIKeyNTFFAVAOEXEXDY-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.20
Rot. Bonds4

About 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile

3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile (PubChem CID 139392526) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
PubChem CID139392526
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CCC(N)(CO)C2)c1
InChIInChI=1S/C24H21FN6O/c25-19-5-2-6-20-21(19)30-23(29-20)18-12-28-11-17(16-4-1-3-15(9-16)10-26)22(18)31-8-7-24(27,13-31)14-32/h1-6,9,11-12,32H,7-8,13-14,27H2,(H,29,30)
InChIKeyNTFFAVAOEXEXDY-UHFFFAOYSA-N
XLogP3.20
TPSA114.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The IUPAC name of 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile (CID 139392526) is 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile is N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CCC(N)(CO)C2)c1.
What is the InChIKey of 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The InChIKey is NTFFAVAOEXEXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c25-19-5-2-6-20-21(19)30-23(29-20)18-12-28-11-17(16-4-1-3-15(9-16)10-26)22(18)31-8-7-24(27,13-31)14-32/h1-6,9,11-12,32H,7-8,13-14,27H2,(H,29,30).
What are the key properties of 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile has a molecular weight of 428.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 139392526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).