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

C54H51FN6O5S — CID 169180000

IUPAC(3S)-3-[[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)c1nc(N(C)[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/C54H51FN6O5S/c1-5-67(64,65)52-56-49-43(51(57-52)59(4)41-28-29-60(32-41)53(62)63)30-42(37-26-27-37)48(50(49)66-35(3)36-18-10-6-11-19-36)47-34(2)45(55)31-46-44(47)33-61(58-46)54(38-20-12-7-13-21-38,39-22-14-8-15-23-39)40-24-16-9-17-25-40/h6-25,30-31,33,35,37,41H,5,26-29,32H2,1-4H3,(H,62,63)/t35-,41-/m0/s1
InChIKeyCQVXXNCTKYACBX-HXOSKORISA-N
MW915.10 g/mol
LogP10.93
Rot. Bonds13

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

(3S)-3-[[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid (PubChem CID 169180000) has the molecular formula C54H51FN6O5S and a molecular weight of 915.10 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]quinazolin-4-yl]-methylamino]pyrrolidine-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]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid
PubChem CID169180000
Molecular FormulaC54H51FN6O5S
Molecular Weight915.10 g/mol
Exact Mass914.36
IUPAC Name(3S)-3-[[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)c1nc(N(C)[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/C54H51FN6O5S/c1-5-67(64,65)52-56-49-43(51(57-52)59(4)41-28-29-60(32-41)53(62)63)30-42(37-26-27-37)48(50(49)66-35(3)36-18-10-6-11-19-36)47-34(2)45(55)31-46-44(47)33-61(58-46)54(38-20-12-7-13-21-38,39-22-14-8-15-23-39)40-24-16-9-17-25-40/h6-25,30-31,33,35,37,41H,5,26-29,32H2,1-4H3,(H,62,63)/t35-,41-/m0/s1
InChIKeyCQVXXNCTKYACBX-HXOSKORISA-N
XLogP10.93
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.10
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-3-[[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]quinazolin-4-yl]-methylamino]pyrrolidine-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]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid (CID 169180000) is (3S)-3-[[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-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]quinazolin-4-yl]-methylamino]pyrrolidine-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]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid is CCS(=O)(=O)c1nc(N(C)[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]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is CQVXXNCTKYACBX-HXOSKORISA-N. The full InChI is InChI=1S/C54H51FN6O5S/c1-5-67(64,65)52-56-49-43(51(57-52)59(4)41-28-29-60(32-41)53(62)63)30-42(37-26-27-37)48(50(49)66-35(3)36-18-10-6-11-19-36)47-34(2)45(55)31-46-44(47)33-61(58-46)54(38-20-12-7-13-21-38,39-22-14-8-15-23-39)40-24-16-9-17-25-40/h6-25,30-31,33,35,37,41H,5,26-29,32H2,1-4H3,(H,62,63)/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]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 915.10 g/mol, XLogP of 10.93, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 169180000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).