2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile

C24H21F6N5 — CID 178121264

IUPAC2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)n1c([C@@H]2[C@H]3CC[C@H](C3)N2c2nc(C(F)(F)F)cc(C(F)(F)F)c2C#N)nc2ccccc21
InChIInChI=1S/C24H21F6N5/c1-12(2)34-18-6-4-3-5-17(18)32-22(34)20-13-7-8-14(9-13)35(20)21-15(11-31)16(23(25,26)27)10-19(33-21)24(28,29)30/h3-6,10,12-14,20H,7-9H2,1-2H3/t13-,14+,20-/m0/s1
InChIKeyYACVELJPIDZKNE-MNVSYLFESA-N
MW493.46 g/mol
LogP6.65
Rot. Bonds3

About 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile

2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 178121264) has the molecular formula C24H21F6N5 and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID178121264
Molecular FormulaC24H21F6N5
Molecular Weight493.46 g/mol
Exact Mass493.17
IUPAC Name2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)n1c([C@@H]2[C@H]3CC[C@H](C3)N2c2nc(C(F)(F)F)cc(C(F)(F)F)c2C#N)nc2ccccc21
InChIInChI=1S/C24H21F6N5/c1-12(2)34-18-6-4-3-5-17(18)32-22(34)20-13-7-8-14(9-13)35(20)21-15(11-31)16(23(25,26)27)10-19(33-21)24(28,29)30/h3-6,10,12-14,20H,7-9H2,1-2H3/t13-,14+,20-/m0/s1
InChIKeyYACVELJPIDZKNE-MNVSYLFESA-N
XLogP6.65
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

(1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[1-[methyl-(3-methylphenyl)carbamoyl]cyclopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121146
(1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121277
1-propan-2-yl-2-(trifluoromethyl)benzimidazole
CID 888592
3-(1-propan-2-ylbenzimidazol-2-yl)cyclopentan-1-amine
CID 66032382
2-(azepan-2-yl)-1-propan-2-ylbenzimidazole
CID 64559378
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966041
1-(2-fluorophenyl)-4-(1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-2-one
CID 4754106
2-(1-cyclopropylbenzimidazol-2-yl)-2,2-difluoroacetonitrile
CID 119054488
2-fluoro-1-propan-2-ylbenzimidazole
CID 141105255
2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile
CID 146045706
1-morpholin-4-yl-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 930207
2-cycloheptyl-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040645

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile (CID 178121264) is 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile is CC(C)n1c([C@@H]2[C@H]3CC[C@H](C3)N2c2nc(C(F)(F)F)cc(C(F)(F)F)c2C#N)nc2ccccc21.
What is the InChIKey of 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is YACVELJPIDZKNE-MNVSYLFESA-N. The full InChI is InChI=1S/C24H21F6N5/c1-12(2)34-18-6-4-3-5-17(18)32-22(34)20-13-7-8-14(9-13)35(20)21-15(11-31)16(23(25,26)27)10-19(33-21)24(28,29)30/h3-6,10,12-14,20H,7-9H2,1-2H3/t13-,14+,20-/m0/s1.
What are the key properties of 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 493.46 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 178121264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).