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

C33H31F5N4O4 — CID 67444941

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1c(F)cc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30F2N4O2.C2HF3O2/c1-4-37(5-2)17-22-25(32)12-18(13-26(22)33)6-10-27-21-9-7-19(14-29(21)36-35-27)24-16-31(24)23-15-20(39-3)8-11-28(23)34-30(31)38;3-2(4,5)1(6)7/h6-15,24H,4-5,16-17H2,1-3H3,(H,34,38)(H,35,36);(H,6,7)/b10-6+;/t24-,31-;/m0./s1
InChIKeyQZEXJLFVVCAGFN-SZMATKEOSA-N
MW642.62 g/mol
LogP6.87
Rot. Bonds8

About (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]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-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67444941) has the molecular formula C33H31F5N4O4 and a molecular weight of 642.62 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]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-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
PubChem CID67444941
Molecular FormulaC33H31F5N4O4
Molecular Weight642.62 g/mol
Exact Mass642.23
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1c(F)cc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30F2N4O2.C2HF3O2/c1-4-37(5-2)17-22-25(32)12-18(13-26(22)33)6-10-27-21-9-7-19(14-29(21)36-35-27)24-16-31(24)23-15-20(39-3)8-11-28(23)34-30(31)38;3-2(4,5)1(6)7/h6-15,24H,4-5,16-17H2,1-3H3,(H,34,38)(H,35,36);(H,6,7)/b10-6+;/t24-,31-;/m0./s1
InChIKeyQZEXJLFVVCAGFN-SZMATKEOSA-N
XLogP6.87
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]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-[4-(diethylaminomethyl)-3,5-difluorophenyl]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-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (CID 67444941) is (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]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-[4-(diethylaminomethyl)-3,5-difluorophenyl]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-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is CCN(CC)Cc1c(F)cc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QZEXJLFVVCAGFN-SZMATKEOSA-N. The full InChI is InChI=1S/C31H30F2N4O2.C2HF3O2/c1-4-37(5-2)17-22-25(32)12-18(13-26(22)33)6-10-27-21-9-7-19(14-29(21)36-35-27)24-16-31(24)23-15-20(39-3)8-11-28(23)34-30(31)38;3-2(4,5)1(6)7/h6-15,24H,4-5,16-17H2,1-3H3,(H,34,38)(H,35,36);(H,6,7)/b10-6+;/t24-,31-;/m0./s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]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-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 642.62 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67444941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).