tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C38H42F4N4O6S — CID 159656628

IUPACtert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCOc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)N(C(=O)OC(C)(C)C)C[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C38H42F4N4O6S/c1-34(2,3)52-33(48)46-21-36(7,45-53(50)35(4,5)6)26-20-29(44-31(32(26)46)22-11-13-25(39)14-12-22)37(49,38(40,41)42)16-15-27(47)24-18-23-10-9-17-43-30(23)28(19-24)51-8/h9-14,17-20,45,49H,15-16,21H2,1-8H3/t36-,37-,53?/m1/s1
InChIKeyCZXMKFIDHNSVON-WUUPNXNLSA-N
MW758.84 g/mol
LogP7.88
Rot. Bonds9

About tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 159656628) has the molecular formula C38H42F4N4O6S and a molecular weight of 758.84 g/mol. Its IUPAC name is tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID159656628
Molecular FormulaC38H42F4N4O6S
Molecular Weight758.84 g/mol
Exact Mass758.28
IUPAC Nametert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCOc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)N(C(=O)OC(C)(C)C)C[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C38H42F4N4O6S/c1-34(2,3)52-33(48)46-21-36(7,45-53(50)35(4,5)6)26-20-29(44-31(32(26)46)22-11-13-25(39)14-12-22)37(49,38(40,41)42)16-15-27(47)24-18-23-10-9-17-43-30(23)28(19-24)51-8/h9-14,17-20,45,49H,15-16,21H2,1-8H3/t36-,37-,53?/m1/s1
InChIKeyCZXMKFIDHNSVON-WUUPNXNLSA-N
XLogP7.88
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.84
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Related Compounds

US11420976, Example 16
CID 156809888
US11420976, Example 11
CID 156809935
US11420976, Example 6
CID 156809951
US11420976, Example 5
CID 156809961
US11420976, Example 10
CID 163633832
US11420976, Example 17
CID 165436685
US11420976, Example 50
CID 165436711
8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823525
8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide
CID 168823538
3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823582
3-(fluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823650
US11420976, Example 41
CID 165436705

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 159656628) is tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)N(C(=O)OC(C)(C)C)C[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12.
What is the InChIKey of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is CZXMKFIDHNSVON-WUUPNXNLSA-N. The full InChI is InChI=1S/C38H42F4N4O6S/c1-34(2,3)52-33(48)46-21-36(7,45-53(50)35(4,5)6)26-20-29(44-31(32(26)46)22-11-13-25(39)14-12-22)37(49,38(40,41)42)16-15-27(47)24-18-23-10-9-17-43-30(23)28(19-24)51-8/h9-14,17-20,45,49H,15-16,21H2,1-8H3/t36-,37-,53?/m1/s1.
What are the key properties of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 758.84 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 159656628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).