5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine

C22H22F2N8O — CID 162722164

IUPAC5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine
SMILESNc1ccc(-c2cn([C@H](CN3CCCC3)c3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cn1
InChIInChI=1S/C22H22F2N8O/c23-20(24)22-29-28-21(33-22)15-5-3-14(4-6-15)18(13-31-9-1-2-10-31)32-12-17(27-30-32)16-7-8-19(25)26-11-16/h3-8,11-12,18,20H,1-2,9-10,13H2,(H2,25,26)/t18-/m1/s1
InChIKeyBNHVJAKWHPTXPA-GOSISDBHSA-N
MW452.47 g/mol
LogP3.60
Rot. Bonds7

About 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine

5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine (PubChem CID 162722164) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine
PubChem CID162722164
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine
SMILESNc1ccc(-c2cn([C@H](CN3CCCC3)c3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cn1
InChIInChI=1S/C22H22F2N8O/c23-20(24)22-29-28-21(33-22)15-5-3-14(4-6-15)18(13-31-9-1-2-10-31)32-12-17(27-30-32)16-7-8-19(25)26-11-16/h3-8,11-12,18,20H,1-2,9-10,13H2,(H2,25,26)/t18-/m1/s1
InChIKeyBNHVJAKWHPTXPA-GOSISDBHSA-N
XLogP3.60
TPSA111.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine with MolForge

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Related Compounds

2-[4-(3-Cyclopentylimidazo[4,5-b]pyridin-2-yl)phenyl]-5-methyl-1,3,4-oxadiazole
CID 118723483
2-[4-(3-Cyclopentylimidazo[4,5-b]pyridin-2-yl)phenyl]-1,3,4-oxadiazole
CID 118723494
5-[2-fluoro-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 164615545
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-5-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1,3,4-oxadiazol-2-amine
CID 164622758
5-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 164628979
[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59471680
[4-[5-Amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[3-(trifluoromethyl)piperazin-1-yl]methanone
CID 59471711
4-[5-amino-6-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
CID 59471830
4-(5-Amino-6-(5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl)pyrazin-2-yl)-n,n-dimethylbenzamide
CID 59472089
4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
CID 59472187
4-[5-amino-6-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
CID 59472304
3-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline
CID 162443482

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine?
The IUPAC name of 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine (CID 162722164) is 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine?
The canonical SMILES for 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine is Nc1ccc(-c2cn([C@H](CN3CCCC3)c3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cn1.
What is the InChIKey of 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine?
The InChIKey is BNHVJAKWHPTXPA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22F2N8O/c23-20(24)22-29-28-21(33-22)15-5-3-14(4-6-15)18(13-31-9-1-2-10-31)32-12-17(27-30-32)16-7-8-19(25)26-11-16/h3-8,11-12,18,20H,1-2,9-10,13H2,(H2,25,26)/t18-/m1/s1.
What are the key properties of 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine?
5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine has a molecular weight of 452.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 162722164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).