(4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one

C18H21FN6O — CID 167791531

IUPAC(4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNc2nc3c(F)cccc3n2C)[C@@H]1c1nccn1C
InChIInChI=1S/C18H21FN6O/c1-23-8-7-20-17(23)16-11(9-14(26)25(16)3)10-21-18-22-15-12(19)5-4-6-13(15)24(18)2/h4-8,11,16H,9-10H2,1-3H3,(H,21,22)/t11-,16+/m0/s1
InChIKeyWBOKXFRFPAULFO-MEDUHNTESA-N
MW356.41 g/mol
LogP2.08
Rot. Bonds4

About (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one

(4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one (PubChem CID 167791531) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
PubChem CID167791531
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name(4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNc2nc3c(F)cccc3n2C)[C@@H]1c1nccn1C
InChIInChI=1S/C18H21FN6O/c1-23-8-7-20-17(23)16-11(9-14(26)25(16)3)10-21-18-22-15-12(19)5-4-6-13(15)24(18)2/h4-8,11,16H,9-10H2,1-3H3,(H,21,22)/t11-,16+/m0/s1
InChIKeyWBOKXFRFPAULFO-MEDUHNTESA-N
XLogP2.08
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one (CID 167791531) is (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one is CN1C(=O)C[C@@H](CNc2nc3c(F)cccc3n2C)[C@@H]1c1nccn1C.
What is the InChIKey of (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is WBOKXFRFPAULFO-MEDUHNTESA-N. The full InChI is InChI=1S/C18H21FN6O/c1-23-8-7-20-17(23)16-11(9-14(26)25(16)3)10-21-18-22-15-12(19)5-4-6-13(15)24(18)2/h4-8,11,16H,9-10H2,1-3H3,(H,21,22)/t11-,16+/m0/s1.
What are the key properties of (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
(4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 356.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 167791531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).