3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C28H34F4N4O6S — CID 66723290

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)c(CN[C@@H](C)CO)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33FN4O4S.C2HF3O2/c1-3-36(34,35)31-8-6-17(7-9-31)23-14-30-25-21(23)11-19(12-22(25)26(28)33)18-4-5-24(27)20(10-18)13-29-16(2)15-32;3-2(4,5)1(6)7/h4-5,10-12,14,16-17,29-30,32H,3,6-9,13,15H2,1-2H3,(H2,28,33);(H,6,7)/t16-;/m0./s1
InChIKeyJOUYUNNSUHWCCU-NTISSMGPSA-N
MW630.66 g/mol
LogP3.71
Rot. Bonds9

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66723290) has the molecular formula C28H34F4N4O6S and a molecular weight of 630.66 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66723290
Molecular FormulaC28H34F4N4O6S
Molecular Weight630.66 g/mol
Exact Mass630.21
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)c(CN[C@@H](C)CO)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33FN4O4S.C2HF3O2/c1-3-36(34,35)31-8-6-17(7-9-31)23-14-30-25-21(23)11-19(12-22(25)26(28)33)18-4-5-24(27)20(10-18)13-29-16(2)15-32;3-2(4,5)1(6)7/h4-5,10-12,14,16-17,29-30,32H,3,6-9,13,15H2,1-2H3,(H2,28,33);(H,6,7)/t16-;/m0./s1
InChIKeyJOUYUNNSUHWCCU-NTISSMGPSA-N
XLogP3.71
TPSA165.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.66
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66723290) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)c(CN[C@@H](C)CO)c4)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JOUYUNNSUHWCCU-NTISSMGPSA-N. The full InChI is InChI=1S/C26H33FN4O4S.C2HF3O2/c1-3-36(34,35)31-8-6-17(7-9-31)23-14-30-25-21(23)11-19(12-22(25)26(28)33)18-4-5-24(27)20(10-18)13-29-16(2)15-32;3-2(4,5)1(6)7/h4-5,10-12,14,16-17,29-30,32H,3,6-9,13,15H2,1-2H3,(H2,28,33);(H,6,7)/t16-;/m0./s1.
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.66 g/mol, XLogP of 3.71, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66723290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).