(2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

C32H31F3N6O4 — CID 67446483

IUPAC(2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N6O2.C2HF3O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37;3-2(4,5)1(6)7/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34);(H,6,7)/t24-,30-;/m0./s1
InChIKeyXHVQXGOFINDUCF-IHRJHPAMSA-N
MW620.63 g/mol
LogP4.90
Rot. Bonds5

About (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

(2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67446483) has the molecular formula C32H31F3N6O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
PubChem CID67446483
Molecular FormulaC32H31F3N6O4
Molecular Weight620.63 g/mol
Exact Mass620.24
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N6O2.C2HF3O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37;3-2(4,5)1(6)7/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34);(H,6,7)/t24-,30-;/m0./s1
InChIKeyXHVQXGOFINDUCF-IHRJHPAMSA-N
XLogP4.90
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.63
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[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)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (CID 67446483) is (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XHVQXGOFINDUCF-IHRJHPAMSA-N. The full InChI is InChI=1S/C30H30N6O2.C2HF3O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37;3-2(4,5)1(6)7/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34);(H,6,7)/t24-,30-;/m0./s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
(2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 620.63 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67446483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).