3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid

C30H29ClF4N2O6S2 — CID 158541202

IUPAC3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)[C@H]2CC[C@H](F)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28ClFN2O4S2.C2HF3O2/c1-36-25-7-3-6-23-28(25)22(17-38(34,35)27-13-12-26(29)37-27)31-32(23)16-19-5-2-4-18(14-19)8-11-24(33)20-9-10-21(30)15-20;3-2(4,5)1(6)7/h2-7,12-14,20-21H,8-11,15-17H2,1H3;(H,6,7)/t20-,21-;/m0./s1
InChIKeyQSFHQNFEJOZXBL-GUTACTQSSA-N
MW689.15 g/mol
LogP7.06
Rot. Bonds10

About 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid

3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 158541202) has the molecular formula C30H29ClF4N2O6S2 and a molecular weight of 689.15 g/mol. Its IUPAC name is 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID158541202
Molecular FormulaC30H29ClF4N2O6S2
Molecular Weight689.15 g/mol
Exact Mass688.11
IUPAC Name3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)[C@H]2CC[C@H](F)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28ClFN2O4S2.C2HF3O2/c1-36-25-7-3-6-23-28(25)22(17-38(34,35)27-13-12-26(29)37-27)31-32(23)16-19-5-2-4-18(14-19)8-11-24(33)20-9-10-21(30)15-20;3-2(4,5)1(6)7/h2-7,12-14,20-21H,8-11,15-17H2,1H3;(H,6,7)/t20-,21-;/m0./s1
InChIKeyQSFHQNFEJOZXBL-GUTACTQSSA-N
XLogP7.06
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.15
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid
CID 158792831
1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one
CID 58054484
5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-3-oxopentanamide
CID 58054538
3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzamide
CID 58054547
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one
CID 58054503
1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea
CID 162254548
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one
CID 58054447
4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide
CID 58054539
N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 162213455
(2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66664206
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
CID 58054402
N-[1-[[3-[3-(1-aminocyclopropyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide
CID 58054381

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid (CID 158541202) is 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid is COc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)[C@H]2CC[C@H](F)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is QSFHQNFEJOZXBL-GUTACTQSSA-N. The full InChI is InChI=1S/C28H28ClFN2O4S2.C2HF3O2/c1-36-25-7-3-6-23-28(25)22(17-38(34,35)27-13-12-26(29)37-27)31-32(23)16-19-5-2-4-18(14-19)8-11-24(33)20-9-10-21(30)15-20;3-2(4,5)1(6)7/h2-7,12-14,20-21H,8-11,15-17H2,1H3;(H,6,7)/t20-,21-;/m0./s1.
What are the key properties of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid?
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 689.15 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158541202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).