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

C21H26F3N5O2 — CID 154696633

IUPAC(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2[C@H]2CCN(C3CCOCC3)C2=O)CC[C@H]1F
InChIInChI=1S/C21H26F3N5O2/c22-13-1-5-27(11-16(13)25)21-26-17-9-14(23)15(24)10-19(17)29(21)18-2-6-28(20(18)30)12-3-7-31-8-4-12/h9-10,12-13,16,18H,1-8,11,25H2/t13-,16-,18+/m1/s1
InChIKeyIOIMWFAWLCNLLE-QBIMZIAESA-N
MW437.47 g/mol
LogP2.14
Rot. Bonds3

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

(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one (PubChem CID 154696633) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one
PubChem CID154696633
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2[C@H]2CCN(C3CCOCC3)C2=O)CC[C@H]1F
InChIInChI=1S/C21H26F3N5O2/c22-13-1-5-27(11-16(13)25)21-26-17-9-14(23)15(24)10-19(17)29(21)18-2-6-28(20(18)30)12-3-7-31-8-4-12/h9-10,12-13,16,18H,1-8,11,25H2/t13-,16-,18+/m1/s1
InChIKeyIOIMWFAWLCNLLE-QBIMZIAESA-N
XLogP2.14
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355440
4-oxo-N-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-2-carboxamide
CID 3804869
N-(4-fluorophenyl)-4-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-2-carboxamide
CID 3159866
2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one
CID 46880122
[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 71527005
2-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 136041762
2-[(1-cyclopropyl-5-fluoro-1H-benzimidazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 136041776
2-{[5-fluoro-1-(2-methoxyethyl)-1H-benzimidazol-2-yl]methyl}-6-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 136041777
2-(2-methyl-1H-benzimidazol-1-yl)-N-[2-(4-morpholinyl)ethyl]acetamide
CID 848727
1-(4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl)-2-(2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethanone
CID 44586977
[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 134157534
2-[(6-fluoro-1-methylbenzimidazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 136176139

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-(oxan-4-yl)pyrrolidin-2-one?
The IUPAC name of (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) is (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-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-(oxan-4-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one is N[C@@H]1CN(c2nc3cc(F)c(F)cc3n2[C@H]2CCN(C3CCOCC3)C2=O)CC[C@H]1F.
What is the InChIKey of (3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one?
The InChIKey is IOIMWFAWLCNLLE-QBIMZIAESA-N. The full InChI is InChI=1S/C21H26F3N5O2/c22-13-1-5-27(11-16(13)25)21-26-17-9-14(23)15(24)10-19(17)29(21)18-2-6-28(20(18)30)12-3-7-31-8-4-12/h9-10,12-13,16,18H,1-8,11,25H2/t13-,16-,18+/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-(oxan-4-yl)pyrrolidin-2-one?
(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one has a molecular weight of 437.47 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-(oxan-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 154696633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).