tert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate

C45H50F4N6O4Si — CID 140629009

IUPACtert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1cc(F)cc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C45H50F4N6O4Si/c1-29(28-57-60(44(5,6)7,34-14-10-8-11-15-34)35-16-12-9-13-17-35)58-37-25-32(46)24-30-18-20-36(51-39(30)37)41-53-52-38-21-19-31(26-55(38)41)40(45(47,48)49)54-23-22-33(27-54)50-42(56)59-43(2,3)4/h8-21,24-26,29,33,40H,22-23,27-28H2,1-7H3,(H,50,56)/t29-,33+,40-/m1/s1
InChIKeyMUSMLMWZNHMLGD-HTFUWQIRSA-N
MW843.01 g/mol
LogP8.63
Rot. Bonds11

About tert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-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-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate (PubChem CID 140629009) has the molecular formula C45H50F4N6O4Si and a molecular weight of 843.01 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-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-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate
PubChem CID140629009
Molecular FormulaC45H50F4N6O4Si
Molecular Weight843.01 g/mol
Exact Mass842.36
IUPAC Nametert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1cc(F)cc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C45H50F4N6O4Si/c1-29(28-57-60(44(5,6)7,34-14-10-8-11-15-34)35-16-12-9-13-17-35)58-37-25-32(46)24-30-18-20-36(51-39(30)37)41-53-52-38-21-19-31(26-55(38)41)40(45(47,48)49)54-23-22-33(27-54)50-42(56)59-43(2,3)4/h8-21,24-26,29,33,40H,22-23,27-28H2,1-7H3,(H,50,56)/t29-,33+,40-/m1/s1
InChIKeyMUSMLMWZNHMLGD-HTFUWQIRSA-N
XLogP8.63
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.01
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-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

tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
CID 86707494
[1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
CID 70983324
2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate
CID 86707528
tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate
CID 86707541
[(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid
CID 70984024
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 71004932
N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide
CID 71004942
tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
CID 86707429
1-[(1R)-2,2,2-trifluoro-1-[3-[7-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 163722913
tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamate
CID 140628997
3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol
CID 71004890
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-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-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate (CID 140629009) is tert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-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-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-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-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate is C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1cc(F)cc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of tert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MUSMLMWZNHMLGD-HTFUWQIRSA-N. The full InChI is InChI=1S/C45H50F4N6O4Si/c1-29(28-57-60(44(5,6)7,34-14-10-8-11-15-34)35-16-12-9-13-17-35)58-37-25-32(46)24-30-18-20-36(51-39(30)37)41-53-52-38-21-19-31(26-55(38)41)40(45(47,48)49)54-23-22-33(27-54)50-42(56)59-43(2,3)4/h8-21,24-26,29,33,40H,22-23,27-28H2,1-7H3,(H,50,56)/t29-,33+,40-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(1R)-1-[3-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-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-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-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 843.01 g/mol, XLogP of 8.63, 11 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-[8-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxy-6-fluoroquinolin-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 140629009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).