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

C31H27F5N4O4 — CID 67446624

IUPAC(2'S,3R)-2'-[3-[2-[4-[(dimethylamino)methyl]-3,5-difluorophenyl]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=Cc4cc(F)c(CN(C)C)c(F)c4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26F2N4O2.C2HF3O2/c1-35(2)15-20-23(30)10-16(11-24(20)31)4-8-25-19-7-5-17(12-27(19)34-33-25)22-14-29(22)21-13-18(37-3)6-9-26(21)32-28(29)36;3-2(4,5)1(6)7/h4-13,22H,14-15H2,1-3H3,(H,32,36)(H,33,34);(H,6,7)/t22-,29-;/m0./s1
InChIKeyKLSUYUSMOYOFCP-XLGQKKSSSA-N
MW614.57 g/mol
LogP6.09
Rot. Bonds6

About (2'S,3R)-2'-[3-[2-[4-[(dimethylamino)methyl]-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-[2-[4-[(dimethylamino)methyl]-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67446624) has the molecular formula C31H27F5N4O4 and a molecular weight of 614.57 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[2-[4-[(dimethylamino)methyl]-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-[2-[4-[(dimethylamino)methyl]-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
PubChem CID67446624
Molecular FormulaC31H27F5N4O4
Molecular Weight614.57 g/mol
Exact Mass614.20
IUPAC Name(2'S,3R)-2'-[3-[2-[4-[(dimethylamino)methyl]-3,5-difluorophenyl]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=Cc4cc(F)c(CN(C)C)c(F)c4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26F2N4O2.C2HF3O2/c1-35(2)15-20-23(30)10-16(11-24(20)31)4-8-25-19-7-5-17(12-27(19)34-33-25)22-14-29(22)21-13-18(37-3)6-9-26(21)32-28(29)36;3-2(4,5)1(6)7/h4-13,22H,14-15H2,1-3H3,(H,32,36)(H,33,34);(H,6,7)/t22-,29-;/m0./s1
InChIKeyKLSUYUSMOYOFCP-XLGQKKSSSA-N
XLogP6.09
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-2'-[3-[2-[4-[(dimethylamino)methyl]-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-[2-[4-[(dimethylamino)methyl]-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-[2-[4-[(dimethylamino)methyl]-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (CID 67446624) is (2'S,3R)-2'-[3-[2-[4-[(dimethylamino)methyl]-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-[2-[4-[(dimethylamino)methyl]-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-[2-[4-[(dimethylamino)methyl]-3,5-difluorophenyl]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=Cc4cc(F)c(CN(C)C)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-[2-[4-[(dimethylamino)methyl]-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 KLSUYUSMOYOFCP-XLGQKKSSSA-N. The full InChI is InChI=1S/C29H26F2N4O2.C2HF3O2/c1-35(2)15-20-23(30)10-16(11-24(20)31)4-8-25-19-7-5-17(12-27(19)34-33-25)22-14-29(22)21-13-18(37-3)6-9-26(21)32-28(29)36;3-2(4,5)1(6)7/h4-13,22H,14-15H2,1-3H3,(H,32,36)(H,33,34);(H,6,7)/t22-,29-;/m0./s1.
What are the key properties of (2'S,3R)-2'-[3-[2-[4-[(dimethylamino)methyl]-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-[2-[4-[(dimethylamino)methyl]-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 614.57 g/mol, XLogP of 6.09, 6 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-[2-[4-[(dimethylamino)methyl]-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 67446624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).