N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

C34H35F3N6O9S — CID 118514241

IUPACN-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ncccc1C1(NC(=O)N2CCC3(CC2)CNC3)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C32H34N6O7S.C2HF3O2/c1-4-45-28-23(6-5-13-35-28)32(36-30(40)37-14-11-31(12-15-37)19-34-20-31)24-16-21(18-33)7-9-25(24)38(29(32)39)46(41,42)27-10-8-22(43-2)17-26(27)44-3;3-2(4,5)1(6)7/h5-10,13,16-17,34H,4,11-12,14-15,19-20H2,1-3H3,(H,36,40);(H,6,7)
InChIKeyKYMHZFULEIZYAG-UHFFFAOYSA-N
MW760.75 g/mol
LogP3.38
Rot. Bonds8

About N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118514241) has the molecular formula C34H35F3N6O9S and a molecular weight of 760.75 g/mol. Its IUPAC name is N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118514241
Molecular FormulaC34H35F3N6O9S
Molecular Weight760.75 g/mol
Exact Mass760.21
IUPAC NameN-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ncccc1C1(NC(=O)N2CCC3(CC2)CNC3)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C32H34N6O7S.C2HF3O2/c1-4-45-28-23(6-5-13-35-28)32(36-30(40)37-14-11-31(12-15-37)19-34-20-31)24-16-21(18-33)7-9-25(24)38(29(32)39)46(41,42)27-10-8-22(43-2)17-26(27)44-3;3-2(4,5)1(6)7/h5-10,13,16-17,34H,4,11-12,14-15,19-20H2,1-3H3,(H,36,40);(H,6,7)
InChIKeyKYMHZFULEIZYAG-UHFFFAOYSA-N
XLogP3.38
TPSA200.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.75
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118514241) is N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is CCOc1ncccc1C1(NC(=O)N2CCC3(CC2)CNC3)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KYMHZFULEIZYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O7S.C2HF3O2/c1-4-45-28-23(6-5-13-35-28)32(36-30(40)37-14-11-31(12-15-37)19-34-20-31)24-16-21(18-33)7-9-25(24)38(29(32)39)46(41,42)27-10-8-22(43-2)17-26(27)44-3;3-2(4,5)1(6)7/h5-10,13,16-17,34H,4,11-12,14-15,19-20H2,1-3H3,(H,36,40);(H,6,7).
What are the key properties of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 760.75 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118514241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).