tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol

C76H89Cl3F9IN6O19S6 — CID 159184991

IUPACtert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESC#CC[C@](O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F.CC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1C#CC[C@](O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F.CC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1I.CC(C)(C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1S(C)(=O)=O
InChIInChI=1S/C27H32ClF3N2O7S2.C22H24ClF3N2O5S2.C16H18ClF3O3S.C11H15IN2O4S/c1-24(2,3)40-23(34)33-20-15-32-22(42(7,38)39)13-17(20)9-8-12-26(35,27(29,30)31)16-25(4,5)19-11-10-18(28)14-21(19)41(6,36)37;1-20(2,16-6-5-14(23)9-18(16)34(3,30)31)12-21(29,22(24,25)26)10-15-7-13-8-19(35(4,32)33)27-11-17(13)28-15;1-5-8-15(21,16(18,19)20)10-14(2,3)12-7-6-11(17)9-13(12)24(4,22)23;1-11(2,3)18-10(15)14-8-6-13-9(5-7(8)12)19(4,16)17/h10-11,13-15,35H,12,16H2,1-7H3,(H,33,34);5-9,11,28-29H,10,12H2,1-4H3;1,6-7,9,21H,8,10H2,2-4H3;5-6H,1-4H3,(H,14,15)/t26-;21-;15-;/m000./s1
InChIKeyKNJIOCVZBKMQGQ-ZTIHMPKESA-N
MW1987.22 g/mol
LogP15.68
Rot. Bonds21

About tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol

tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (PubChem CID 159184991) has the molecular formula C76H89Cl3F9IN6O19S6 and a molecular weight of 1987.22 g/mol. Its IUPAC name is tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Nametert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
PubChem CID159184991
Molecular FormulaC76H89Cl3F9IN6O19S6
Molecular Weight1987.22 g/mol
Exact Mass1984.25
IUPAC Nametert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESC#CC[C@](O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F.CC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1C#CC[C@](O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F.CC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1I.CC(C)(C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1S(C)(=O)=O
InChIInChI=1S/C27H32ClF3N2O7S2.C22H24ClF3N2O5S2.C16H18ClF3O3S.C11H15IN2O4S/c1-24(2,3)40-23(34)33-20-15-32-22(42(7,38)39)13-17(20)9-8-12-26(35,27(29,30)31)16-25(4,5)19-11-10-18(28)14-21(19)41(6,36)37;1-20(2,16-6-5-14(23)9-18(16)34(3,30)31)12-21(29,22(24,25)26)10-15-7-13-8-19(35(4,32)33)27-11-17(13)28-15;1-5-8-15(21,16(18,19)20)10-14(2,3)12-7-6-11(17)9-13(12)24(4,22)23;1-11(2,3)18-10(15)14-8-6-13-9(5-7(8)12)19(4,16)17/h10-11,13-15,35H,12,16H2,1-7H3,(H,33,34);5-9,11,28-29H,10,12H2,1-4H3;1,6-7,9,21H,8,10H2,2-4H3;5-6H,1-4H3,(H,14,15)/t26-;21-;15-;/m000./s1
InChIKeyKNJIOCVZBKMQGQ-ZTIHMPKESA-N
XLogP15.68
TPSA396.65 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001987.22
LogP ≤ 515.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol with MolForge

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Related Compounds

tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate
CID 76667341
4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 67132166
tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate
CID 70940213
1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 44545262
1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 44545483
2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzamide
CID 67053425
tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate
CID 46939394
2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide
CID 118723173
tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
CID 54166693
2-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile
CID 57403222
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 11225369
1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol
CID 11432469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The IUPAC name of tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (CID 159184991) is tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.
What is the SMILES notation for tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The canonical SMILES for tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is C#CC[C@](O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F.CC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1C#CC[C@](O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F.CC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1I.CC(C)(C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The InChIKey is KNJIOCVZBKMQGQ-ZTIHMPKESA-N. The full InChI is InChI=1S/C27H32ClF3N2O7S2.C22H24ClF3N2O5S2.C16H18ClF3O3S.C11H15IN2O4S/c1-24(2,3)40-23(34)33-20-15-32-22(42(7,38)39)13-17(20)9-8-12-26(35,27(29,30)31)16-25(4,5)19-11-10-18(28)14-21(19)41(6,36)37;1-20(2,16-6-5-14(23)9-18(16)34(3,30)31)12-21(29,22(24,25)26)10-15-7-13-8-19(35(4,32)33)27-11-17(13)28-15;1-5-8-15(21,16(18,19)20)10-14(2,3)12-7-6-11(17)9-13(12)24(4,22)23;1-11(2,3)18-10(15)14-8-6-13-9(5-7(8)12)19(4,16)17/h10-11,13-15,35H,12,16H2,1-7H3,(H,33,34);5-9,11,28-29H,10,12H2,1-4H3;1,6-7,9,21H,8,10H2,2-4H3;5-6H,1-4H3,(H,14,15)/t26-;21-;15-;/m000./s1.
What are the key properties of tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol has a molecular weight of 1987.22 g/mol, XLogP of 15.68, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is sourced from PubChem (CID 159184991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).