2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile

C19H20FN7O — CID 154635639

IUPAC2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile
SMILESCOc1cnc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(C#N)ccc32)nc1
InChIInChI=1S/C19H20FN7O/c1-28-13-8-23-18(24-9-13)11-27-17-3-2-12(7-21)6-16(17)25-19(27)26-5-4-14(20)15(22)10-26/h2-3,6,8-9,14-15H,4-5,10-11,22H2,1H3/t14-,15-/m1/s1
InChIKeyHJYOCFXXQAHGAW-HUUCEWRRSA-N
MW381.42 g/mol
LogP1.63
Rot. Bonds4

About 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile

2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile (PubChem CID 154635639) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile
PubChem CID154635639
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile
SMILESCOc1cnc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(C#N)ccc32)nc1
InChIInChI=1S/C19H20FN7O/c1-28-13-8-23-18(24-9-13)11-27-17-3-2-12(7-21)6-16(17)25-19(27)26-5-4-14(20)15(22)10-26/h2-3,6,8-9,14-15H,4-5,10-11,22H2,1H3/t14-,15-/m1/s1
InChIKeyHJYOCFXXQAHGAW-HUUCEWRRSA-N
XLogP1.63
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561705
(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 158151673
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 138562492
(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine
CID 155619648
(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561709
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154635700
(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619739
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 162390756
(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 175485741
(3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485596
4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile
CID 155143026
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485582

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile (CID 154635639) is 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile is COc1cnc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(C#N)ccc32)nc1.
What is the InChIKey of 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is HJYOCFXXQAHGAW-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-28-13-8-23-18(24-9-13)11-27-17-3-2-12(7-21)6-16(17)25-19(27)26-5-4-14(20)15(22)10-26/h2-3,6,8-9,14-15H,4-5,10-11,22H2,1H3/t14-,15-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile?
2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 381.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 154635639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).