(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one

C17H20F3N5O — CID 154635698

IUPAC(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](n2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)C1=O
InChIInChI=1S/C17H20F3N5O/c1-23-4-3-14(16(23)26)25-15-7-11(20)10(19)6-13(15)22-17(25)24-5-2-9(18)12(21)8-24/h6-7,9,12,14H,2-5,8,21H2,1H3/t9-,12-,14+/m1/s1
InChIKeyCTQHWLVSBDKHTQ-IUPBHXKESA-N
MW367.38 g/mol
LogP1.59
Rot. Bonds2

About (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one

(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 154635698) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID154635698
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](n2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)C1=O
InChIInChI=1S/C17H20F3N5O/c1-23-4-3-14(16(23)26)25-15-7-11(20)10(19)6-13(15)22-17(25)24-5-2-9(18)12(21)8-24/h6-7,9,12,14H,2-5,8,21H2,1H3/t9-,12-,14+/m1/s1
InChIKeyCTQHWLVSBDKHTQ-IUPBHXKESA-N
XLogP1.59
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one
CID 154696633
3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 151215453
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid
CID 154635712
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide
CID 154635520
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485733
1-[1-[(2,4-difluorophenyl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485497
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485582
(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 154635606
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide
CID 150035985
(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561709
1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide
CID 154635530
(3R)-1-[1-[1-(5-chloro-2-pyridinyl)ethyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine;hydrochloride
CID 175485529

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one (CID 154635698) is (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one is CN1CC[C@H](n2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)C1=O.
What is the InChIKey of (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is CTQHWLVSBDKHTQ-IUPBHXKESA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-23-4-3-14(16(23)26)25-15-7-11(20)10(19)6-13(15)22-17(25)24-5-2-9(18)12(21)8-24/h6-7,9,12,14H,2-5,8,21H2,1H3/t9-,12-,14+/m1/s1.
What are the key properties of (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 367.38 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 154635698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).