tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane

C75H81F12N15O9S — CID 157392782

IUPACtert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane
SMILESC.C.CC(C)(C)OC(=O)N[C@H](CCC(=O)NN)Cc1ccc(C(F)(F)F)nc1.CC(C)(C)OC(=O)N[C@H](CCC(=O)NNC(=O)c1ccc2cnc(F)cc2c1)Cc1ccc(C(F)(F)F)nc1.N[C@H](CCc1nnc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1.O=C(O)c1ccc2cnc(F)cc2c1
InChIInChI=1S/C26H27F4N5O4.C21H17F4N5S.C16H23F3N4O3.C10H6FNO2.2CH4/c1-25(2,3)39-24(38)33-19(10-15-4-8-20(31-13-15)26(28,29)30)7-9-22(36)34-35-23(37)16-5-6-17-14-32-21(27)12-18(17)11-16;22-18-9-15-8-13(2-3-14(15)11-28-18)20-30-29-19(31-20)6-4-16(26)7-12-1-5-17(27-10-12)21(23,24)25;1-15(2,3)26-14(25)22-11(5-7-13(24)23-20)8-10-4-6-12(21-9-10)16(17,18)19;11-9-4-8-3-6(10(13)14)1-2-7(8)5-12-9;;/h4-6,8,11-14,19H,7,9-10H2,1-3H3,(H,33,38)(H,34,36)(H,35,37);1-3,5,8-11,16H,4,6-7,26H2;4,6,9,11H,5,7-8,20H2,1-3H3,(H,22,25)(H,23,24);1-5H,(H,13,14);2*1H4/t19-;16-;11-;;;/m111.../s1
InChIKeyBMEYLQLJXVVEEQ-WITMUDDBSA-N
MW1596.61 g/mol
LogP14.92
Rot. Bonds20

About tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane

tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane (PubChem CID 157392782) has the molecular formula C75H81F12N15O9S and a molecular weight of 1596.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane
PubChem CID157392782
Molecular FormulaC75H81F12N15O9S
Molecular Weight1596.61 g/mol
Exact Mass1595.59
IUPAC Nametert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane
SMILESC.C.CC(C)(C)OC(=O)N[C@H](CCC(=O)NN)Cc1ccc(C(F)(F)F)nc1.CC(C)(C)OC(=O)N[C@H](CCC(=O)NNC(=O)c1ccc2cnc(F)cc2c1)Cc1ccc(C(F)(F)F)nc1.N[C@H](CCc1nnc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1.O=C(O)c1ccc2cnc(F)cc2c1
InChIInChI=1S/C26H27F4N5O4.C21H17F4N5S.C16H23F3N4O3.C10H6FNO2.2CH4/c1-25(2,3)39-24(38)33-19(10-15-4-8-20(31-13-15)26(28,29)30)7-9-22(36)34-35-23(37)16-5-6-17-14-32-21(27)12-18(17)11-16;22-18-9-15-8-13(2-3-14(15)11-28-18)20-30-29-19(31-20)6-4-16(26)7-12-1-5-17(27-10-12)21(23,24)25;1-15(2,3)26-14(25)22-11(5-7-13(24)23-20)8-10-4-6-12(21-9-10)16(17,18)19;11-9-4-8-3-6(10(13)14)1-2-7(8)5-12-9;;/h4-6,8,11-14,19H,7,9-10H2,1-3H3,(H,33,38)(H,34,36)(H,35,37);1-3,5,8-11,16H,4,6-7,26H2;4,6,9,11H,5,7-8,20H2,1-3H3,(H,22,25)(H,23,24);1-5H,(H,13,14);2*1H4/t19-;16-;11-;;;/m111.../s1
InChIKeyBMEYLQLJXVVEEQ-WITMUDDBSA-N
XLogP14.92
TPSA356.42 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.61
LogP ≤ 514.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
CID 86636677
tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 86658899
tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 91275005
tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate
CID 76673398
[2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol
CID 76801252
(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
CID 159283356
(4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
CID 67447752
tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
CID 90918544
5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
CID 158584691
(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
CID 67448498
(2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine
CID 59818230
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
CID 68992686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane?
The IUPAC name of tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane (CID 157392782) is tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane.
What is the SMILES notation for tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane?
The canonical SMILES for tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane is C.C.CC(C)(C)OC(=O)N[C@H](CCC(=O)NN)Cc1ccc(C(F)(F)F)nc1.CC(C)(C)OC(=O)N[C@H](CCC(=O)NNC(=O)c1ccc2cnc(F)cc2c1)Cc1ccc(C(F)(F)F)nc1.N[C@H](CCc1nnc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1.O=C(O)c1ccc2cnc(F)cc2c1.
What is the InChIKey of tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane?
The InChIKey is BMEYLQLJXVVEEQ-WITMUDDBSA-N. The full InChI is InChI=1S/C26H27F4N5O4.C21H17F4N5S.C16H23F3N4O3.C10H6FNO2.2CH4/c1-25(2,3)39-24(38)33-19(10-15-4-8-20(31-13-15)26(28,29)30)7-9-22(36)34-35-23(37)16-5-6-17-14-32-21(27)12-18(17)11-16;22-18-9-15-8-13(2-3-14(15)11-28-18)20-30-29-19(31-20)6-4-16(26)7-12-1-5-17(27-10-12)21(23,24)25;1-15(2,3)26-14(25)22-11(5-7-13(24)23-20)8-10-4-6-12(21-9-10)16(17,18)19;11-9-4-8-3-6(10(13)14)1-2-7(8)5-12-9;;/h4-6,8,11-14,19H,7,9-10H2,1-3H3,(H,33,38)(H,34,36)(H,35,37);1-3,5,8-11,16H,4,6-7,26H2;4,6,9,11H,5,7-8,20H2,1-3H3,(H,22,25)(H,23,24);1-5H,(H,13,14);2*1H4/t19-;16-;11-;;;/m111.../s1.
What are the key properties of tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane?
tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane has a molecular weight of 1596.61 g/mol, XLogP of 14.92, 20 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[2-(3-fluoroisoquinoline-6-carbonyl)hydrazinyl]-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;tert-butyl N-[(2R)-5-hydrazinyl-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]carbamate;3-fluoroisoquinoline-6-carboxylic acid;(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-amine;methane is sourced from PubChem (CID 157392782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).