6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile

C20H17ClF4N6 — CID 154635700

IUPAC6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(Cl)c(C(F)(F)F)cc32)nc1
InChIInChI=1S/C20H17ClF4N6/c21-14-6-17-18(5-13(14)20(23,24)25)31(9-12-2-1-11(7-26)8-28-12)19(29-17)30-4-3-15(22)16(27)10-30/h1-2,5-6,8,15-16H,3-4,9-10,27H2/t15-,16-/m1/s1
InChIKeyIHUYVOOLFKXDDH-HZPDHXFCSA-N
MW452.84 g/mol
LogP3.90
Rot. Bonds3

About 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile

6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 154635700) has the molecular formula C20H17ClF4N6 and a molecular weight of 452.84 g/mol. Its IUPAC name is 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID154635700
Molecular FormulaC20H17ClF4N6
Molecular Weight452.84 g/mol
Exact Mass452.11
IUPAC Name6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(Cl)c(C(F)(F)F)cc32)nc1
InChIInChI=1S/C20H17ClF4N6/c21-14-6-17-18(5-13(14)20(23,24)25)31(9-12-2-1-11(7-26)8-28-12)19(29-17)30-4-3-15(22)16(27)10-30/h1-2,5-6,8,15-16H,3-4,9-10,27H2/t15-,16-/m1/s1
InChIKeyIHUYVOOLFKXDDH-HZPDHXFCSA-N
XLogP3.90
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile (CID 154635700) is 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(Cl)c(C(F)(F)F)cc32)nc1.
What is the InChIKey of 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is IHUYVOOLFKXDDH-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H17ClF4N6/c21-14-6-17-18(5-13(14)20(23,24)25)31(9-12-2-1-11(7-26)8-28-12)19(29-17)30-4-3-15(22)16(27)10-30/h1-2,5-6,8,15-16H,3-4,9-10,27H2/t15-,16-/m1/s1.
What are the key properties of 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 452.84 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 154635700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).