tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate

C32H35F3N8O2 — CID 86707522

IUPACtert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate
SMILESCc1cc(-c2ccc3ccc(-c4nnc5ccc([C@@H](N6CC[C@H](NC(=O)OC(C)(C)C)C6)C(F)(F)F)cn45)nc3c2C)n(C)n1
InChIInChI=1S/C32H35F3N8O2/c1-18-15-25(41(6)40-18)23-10-7-20-8-11-24(37-27(20)19(23)2)29-39-38-26-12-9-21(16-43(26)29)28(32(33,34)35)42-14-13-22(17-42)36-30(44)45-31(3,4)5/h7-12,15-16,22,28H,13-14,17H2,1-6H3,(H,36,44)/t22-,28+/m0/s1
InChIKeyMEWICSNYLPHFTI-RBISFHTESA-N
MW620.68 g/mol
LogP6.16
Rot. Bonds5

About tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate (PubChem CID 86707522) has the molecular formula C32H35F3N8O2 and a molecular weight of 620.68 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate
PubChem CID86707522
Molecular FormulaC32H35F3N8O2
Molecular Weight620.68 g/mol
Exact Mass620.28
IUPAC Nametert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate
SMILESCc1cc(-c2ccc3ccc(-c4nnc5ccc([C@@H](N6CC[C@H](NC(=O)OC(C)(C)C)C6)C(F)(F)F)cn45)nc3c2C)n(C)n1
InChIInChI=1S/C32H35F3N8O2/c1-18-15-25(41(6)40-18)23-10-7-20-8-11-24(37-27(20)19(23)2)29-39-38-26-12-9-21(16-43(26)29)28(32(33,34)35)42-14-13-22(17-42)36-30(44)45-31(3,4)5/h7-12,15-16,22,28H,13-14,17H2,1-6H3,(H,36,44)/t22-,28+/m0/s1
InChIKeyMEWICSNYLPHFTI-RBISFHTESA-N
XLogP6.16
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

ethyl 3-(3-(7-methyl-1H-indazol-4-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44227271
tert-butyl 5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905185
tert-butyl 5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905187
Ethyl 3-{2-pyridin-4-yl-3-[7-(trifluoromethyl)-1h-indazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl}-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44227056
ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486219
8-[5-(1-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 156409244
ethyl 3-[3-(1H-indol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486222
tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate
CID 58303676
N-[3-(7-{1-[1-(Pyrrolidin-1-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 67980012
Tert-butyl 3-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68162767
tert-butyl N-[1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate
CID 89802187
tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate
CID 117094784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate (CID 86707522) is tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate is Cc1cc(-c2ccc3ccc(-c4nnc5ccc([C@@H](N6CC[C@H](NC(=O)OC(C)(C)C)C6)C(F)(F)F)cn45)nc3c2C)n(C)n1.
What is the InChIKey of tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MEWICSNYLPHFTI-RBISFHTESA-N. The full InChI is InChI=1S/C32H35F3N8O2/c1-18-15-25(41(6)40-18)23-10-7-20-8-11-24(37-27(20)19(23)2)29-39-38-26-12-9-21(16-43(26)29)28(32(33,34)35)42-14-13-22(17-42)36-30(44)45-31(3,4)5/h7-12,15-16,22,28H,13-14,17H2,1-6H3,(H,36,44)/t22-,28+/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 620.68 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86707522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).