N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C28H28ClF3N4O6S2 — CID 162213455

IUPACN-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)C2(N)CCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27ClN4O4S2.C2HF3O2/c1-35-20-8-3-7-19-24(20)25(30-37(33,34)23-12-11-22(27)36-23)29-31(19)16-18-6-2-5-17(15-18)9-10-21(32)26(28)13-4-14-26;3-2(4,5)1(6)7/h2-3,5-8,11-12,15H,4,9-10,13-14,16,28H2,1H3,(H,29,30);(H,6,7)
InChIKeyQIGMCPUVUSZDCH-UHFFFAOYSA-N
MW673.14 g/mol
LogP5.63
Rot. Bonds10

About N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 162213455) has the molecular formula C28H28ClF3N4O6S2 and a molecular weight of 673.14 g/mol. Its IUPAC name is N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID162213455
Molecular FormulaC28H28ClF3N4O6S2
Molecular Weight673.14 g/mol
Exact Mass672.11
IUPAC NameN-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)C2(N)CCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27ClN4O4S2.C2HF3O2/c1-35-20-8-3-7-19-24(20)25(30-37(33,34)23-12-11-22(27)36-23)29-31(19)16-18-6-2-5-17(15-18)9-10-21(32)26(28)13-4-14-26;3-2(4,5)1(6)7/h2-3,5-8,11-12,15H,4,9-10,13-14,16,28H2,1H3,(H,29,30);(H,6,7)
InChIKeyQIGMCPUVUSZDCH-UHFFFAOYSA-N
XLogP5.63
TPSA153.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.14
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[[3-[3-(1-aminocyclopropyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide
CID 58054381
(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid
CID 66664419
(2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 66617143
2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid
CID 66616778
methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
CID 162333254
(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
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate
CID 56847221
3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59456094
(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide
CID 59456032
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid
CID 66619782
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 66664381

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)C2(N)CCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QIGMCPUVUSZDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S2.C2HF3O2/c1-35-20-8-3-7-19-24(20)25(30-37(33,34)23-12-11-22(27)36-23)29-31(19)16-18-6-2-5-17(15-18)9-10-21(32)26(28)13-4-14-26;3-2(4,5)1(6)7/h2-3,5-8,11-12,15H,4,9-10,13-14,16,28H2,1H3,(H,29,30);(H,6,7).
What are the key properties of N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 673.14 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-[3-(1-aminocyclobutyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162213455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).