tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate

C22H30F3N5O3 — CID 44764932

IUPACtert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C22H30F3N5O3/c1-21(2,3)33-20(32)26-12-6-4-5-11-17(31)29-13-8-10-16(29)19-28-27-18-15(22(23,24)25)9-7-14-30(18)19/h7,9,14,16H,4-6,8,10-13H2,1-3H3,(H,26,32)
InChIKeyIFUZPPOHRNZKNR-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate

tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate (PubChem CID 44764932) has the molecular formula C22H30F3N5O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
PubChem CID44764932
Molecular FormulaC22H30F3N5O3
Molecular Weight469.51 g/mol
Exact Mass469.23
IUPAC Nametert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C22H30F3N5O3/c1-21(2,3)33-20(32)26-12-6-4-5-11-17(31)29-13-8-10-16(29)19-28-27-18-15(22(23,24)25)9-7-14-30(18)19/h7,9,14,16H,4-6,8,10-13H2,1-3H3,(H,26,32)
InChIKeyIFUZPPOHRNZKNR-UHFFFAOYSA-N
XLogP4.50
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2s,3s)-3-Amino-4-(3,3-Difluoropyrrolidin-1-Yl)-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-6-Ylcyclohexyl)butanamide
CID 11554165
Biarylphenylalanine (S)-Fluoropyrrolidide Amide 22
CID 91895715
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895724
N-[3-(methylsulfanyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]cyclopentanecarboxamide
CID 17582153
US9873709, Example 2-444
CID 140802691
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid
CID 11577431
[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium
CID 24916987
(R)-tert-butyl 1-(6-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-ylcarbamoyl)azetidin-3-ylcarbamate
CID 45274021
(R)-tert-butyl 4-(6-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-ylcarbamoyl)piperazine-1-carboxylate
CID 45274022
(R)-tert-butyl 4-(6-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-2-methylpiperazine-1-carboxylate
CID 45274051
tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
CID 58334465
tert-Butyl 1-(6-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-ylcarbamoyl)piperidin-3-ylcarbamate
CID 58334502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate (CID 44764932) is tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12.
What is the InChIKey of tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate?
The InChIKey is IFUZPPOHRNZKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O3/c1-21(2,3)33-20(32)26-12-6-4-5-11-17(31)29-13-8-10-16(29)19-28-27-18-15(22(23,24)25)9-7-14-30(18)19/h7,9,14,16H,4-6,8,10-13H2,1-3H3,(H,26,32).
What are the key properties of tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate?
tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate has a molecular weight of 469.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate is sourced from PubChem (CID 44764932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).