(3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid

C54H49FN4O6S — CID 174173602

IUPAC(3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)c1cc(O[C@H]2CCN(C(=O)O)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C54H49FN4O6S/c1-4-66(62,63)48-31-47(65-41-27-28-58(32-41)53(60)61)43-29-42(37-25-26-37)50(52(51(43)56-48)64-35(3)36-17-9-5-10-18-36)49-34(2)45(55)30-46-44(49)33-59(57-46)54(38-19-11-6-12-20-38,39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-24,29-31,33,35,37,41H,4,25-28,32H2,1-3H3,(H,60,61)/t35-,41-/m0/s1
InChIKeyYIEQUJKYFQRVPZ-HXOSKORISA-N
MW901.07 g/mol
LogP11.48
Rot. Bonds13

About (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid

(3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 174173602) has the molecular formula C54H49FN4O6S and a molecular weight of 901.07 g/mol. Its IUPAC name is (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID174173602
Molecular FormulaC54H49FN4O6S
Molecular Weight901.07 g/mol
Exact Mass900.34
IUPAC Name(3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)c1cc(O[C@H]2CCN(C(=O)O)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C54H49FN4O6S/c1-4-66(62,63)48-31-47(65-41-27-28-58(32-41)53(60)61)43-29-42(37-25-26-37)50(52(51(43)56-48)64-35(3)36-17-9-5-10-18-36)49-34(2)45(55)30-46-44(49)33-59(57-46)54(38-19-11-6-12-20-38,39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-24,29-31,33,35,37,41H,4,25-28,32H2,1-3H3,(H,60,61)/t35-,41-/m0/s1
InChIKeyYIEQUJKYFQRVPZ-HXOSKORISA-N
XLogP11.48
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.07
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid (CID 174173602) is (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid is CCS(=O)(=O)c1cc(O[C@H]2CCN(C(=O)O)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O[C@@H](C)c3ccccc3)c2n1.
What is the InChIKey of (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is YIEQUJKYFQRVPZ-HXOSKORISA-N. The full InChI is InChI=1S/C54H49FN4O6S/c1-4-66(62,63)48-31-47(65-41-27-28-58(32-41)53(60)61)43-29-42(37-25-26-37)50(52(51(43)56-48)64-35(3)36-17-9-5-10-18-36)49-34(2)45(55)30-46-44(49)33-59(57-46)54(38-19-11-6-12-20-38,39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-24,29-31,33,35,37,41H,4,25-28,32H2,1-3H3,(H,60,61)/t35-,41-/m0/s1.
What are the key properties of (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid?
(3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 901.07 g/mol, XLogP of 11.48, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174173602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).