1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C35H37ClF2N2O3 — CID 169274674

About 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 169274674) has the molecular formula C35H37ClF2N2O3 and a molecular weight of 607.14 g/mol. Its IUPAC name is 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
• PubChem CID: 169274674
• Molecular Formula: C35H37ClF2N2O3
• Molecular Weight: 607.14 g/mol
• Exact Mass: 606.25
• IUPAC Name: 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CC[C@H]2F)CC1=Cc2cc(F)ccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C35H37ClF2N2O3/c1-21(20-43-30-10-15-39-32-29(38)9-6-22(2)31(30)32)16-24-17-23-18-26(37)7-8-28(23)34(24)11-13-35(14-12-34,33(41)42)40-27-5-3-4-25(36)19-27/h3-5,7-8,10,15,17-19,21-22,29,40H,6,9,11-14,16,20H2,1-2H3,(H,41,42)/t21-,22-,29-,34?,35?/m1/s1
• InChIKey: ZTRXQJCGMIINJH-AQPYAKETSA-N
• XLogP: 9.03
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.14
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?

The IUPAC name of 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 169274674) is 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

What is the SMILES notation for 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?

The canonical SMILES for 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CC[C@H]2F)CC1=Cc2cc(F)ccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?

The InChIKey is ZTRXQJCGMIINJH-AQPYAKETSA-N. The full InChI is InChI=1S/C35H37ClF2N2O3/c1-21(20-43-30-10-15-39-32-29(38)9-6-22(2)31(30)32)16-24-17-23-18-26(37)7-8-28(23)34(24)11-13-35(14-12-34,33(41)42)40-27-5-3-4-25(36)19-27/h3-5,7-8,10,15,17-19,21-22,29,40H,6,9,11-14,16,20H2,1-2H3,(H,41,42)/t21-,22-,29-,34?,35?/m1/s1.

What are the key properties of 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?

1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 607.14 g/mol, XLogP of 9.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 169274674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).