6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

C19H17Cl2FN6 — CID 154696649

IUPAC6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3CC[C@H](F)[C@H](N)C3)nc3c(Cl)cc(Cl)cc32)nc1
InChIInChI=1S/C19H17Cl2FN6/c20-12-5-14(21)18-17(6-12)28(9-13-2-1-11(7-23)8-25-13)19(26-18)27-4-3-15(22)16(24)10-27/h1-2,5-6,8,15-16H,3-4,9-10,24H2/t15-,16+/m0/s1
InChIKeyGGYWEJWHJGTZPQ-JKSUJKDBSA-N
MW419.29 g/mol
LogP3.53
Rot. Bonds3

About 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 154696649) has the molecular formula C19H17Cl2FN6 and a molecular weight of 419.29 g/mol. Its IUPAC name is 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID154696649
Molecular FormulaC19H17Cl2FN6
Molecular Weight419.29 g/mol
Exact Mass418.09
IUPAC Name6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3CC[C@H](F)[C@H](N)C3)nc3c(Cl)cc(Cl)cc32)nc1
InChIInChI=1S/C19H17Cl2FN6/c20-12-5-14(21)18-17(6-12)28(9-13-2-1-11(7-23)8-25-13)19(26-18)27-4-3-15(22)16(24)10-27/h1-2,5-6,8,15-16H,3-4,9-10,24H2/t15-,16+/m0/s1
InChIKeyGGYWEJWHJGTZPQ-JKSUJKDBSA-N
XLogP3.53
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (CID 154696649) is 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(Cn2c(N3CC[C@H](F)[C@H](N)C3)nc3c(Cl)cc(Cl)cc32)nc1.
What is the InChIKey of 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is GGYWEJWHJGTZPQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17Cl2FN6/c20-12-5-14(21)18-17(6-12)28(9-13-2-1-11(7-23)8-25-13)19(26-18)27-4-3-15(22)16(24)10-27/h1-2,5-6,8,15-16H,3-4,9-10,24H2/t15-,16+/m0/s1.
What are the key properties of 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 419.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 154696649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).