4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile

C20H23FN4 — CID 131956852

IUPAC4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCc1nc2c(n1C1CCN(Cc3cc(C#N)ccc3F)C1)CCCC2
InChIInChI=1S/C20H23FN4/c1-14-23-19-4-2-3-5-20(19)25(14)17-8-9-24(13-17)12-16-10-15(11-22)6-7-18(16)21/h6-7,10,17H,2-5,8-9,12-13H2,1H3
InChIKeySMKRSZGJZRVMRL-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.53
Rot. Bonds3

About 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile

4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 131956852) has the molecular formula C20H23FN4 and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID131956852
Molecular FormulaC20H23FN4
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCc1nc2c(n1C1CCN(Cc3cc(C#N)ccc3F)C1)CCCC2
InChIInChI=1S/C20H23FN4/c1-14-23-19-4-2-3-5-20(19)25(14)17-8-9-24(13-17)12-16-10-15(11-22)6-7-18(16)21/h6-7,10,17H,2-5,8-9,12-13H2,1H3
InChIKeySMKRSZGJZRVMRL-UHFFFAOYSA-N
XLogP3.53
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 131956852) is 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile is Cc1nc2c(n1C1CCN(Cc3cc(C#N)ccc3F)C1)CCCC2.
What is the InChIKey of 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is SMKRSZGJZRVMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4/c1-14-23-19-4-2-3-5-20(19)25(14)17-8-9-24(13-17)12-16-10-15(11-22)6-7-18(16)21/h6-7,10,17H,2-5,8-9,12-13H2,1H3.
What are the key properties of 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 338.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 131956852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).