(2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

C33H30F4N4O5 — CID 67954674

IUPAC(2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29FN4O3.C2HF3O2/c1-38-22-6-9-28-24(16-22)31(30(37)33-28)17-25(31)20-5-7-23-27(34-35-29(23)15-20)8-3-19-2-4-21(26(32)14-19)18-36-10-12-39-13-11-36;3-2(4,5)1(6)7/h2-9,14-16,25H,10-13,17-18H2,1H3,(H,33,37)(H,34,35);(H,6,7)/b8-3+;/t25-,31-;/m0./s1
InChIKeyCUAATTFTDLRQJO-XXMYXFKJSA-N
MW638.62 g/mol
LogP5.72
Rot. Bonds6

About (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

(2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67954674) has the molecular formula C33H30F4N4O5 and a molecular weight of 638.62 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
PubChem CID67954674
Molecular FormulaC33H30F4N4O5
Molecular Weight638.62 g/mol
Exact Mass638.22
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29FN4O3.C2HF3O2/c1-38-22-6-9-28-24(16-22)31(30(37)33-28)17-25(31)20-5-7-23-27(34-35-29(23)15-20)8-3-19-2-4-21(26(32)14-19)18-36-10-12-39-13-11-36;3-2(4,5)1(6)7/h2-9,14-16,25H,10-13,17-18H2,1H3,(H,33,37)(H,34,35);(H,6,7)/b8-3+;/t25-,31-;/m0./s1
InChIKeyCUAATTFTDLRQJO-XXMYXFKJSA-N
XLogP5.72
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (CID 67954674) is (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CUAATTFTDLRQJO-XXMYXFKJSA-N. The full InChI is InChI=1S/C31H29FN4O3.C2HF3O2/c1-38-22-6-9-28-24(16-22)31(30(37)33-28)17-25(31)20-5-7-23-27(34-35-29(23)15-20)8-3-19-2-4-21(26(32)14-19)18-36-10-12-39-13-11-36;3-2(4,5)1(6)7/h2-9,14-16,25H,10-13,17-18H2,1H3,(H,33,37)(H,34,35);(H,6,7)/b8-3+;/t25-,31-;/m0./s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
(2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 638.62 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67954674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).