2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid

C26H24ClN5O3S — CID 175810036

IUPAC2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4nnc(-c5ccccc5)s4)c13)C2
InChIInChI=1S/C26H24ClN5O3S/c27-18-7-17-13-28-32(14-21-30-31-25(36-21)16-4-2-1-3-5-16)23(17)20(8-18)24(35)29-19-11-26(12-19)9-15(10-26)6-22(33)34/h1-5,7-8,13,15,19H,6,9-12,14H2,(H,29,35)(H,33,34)
InChIKeyBKTNOCAMYHKNGV-UHFFFAOYSA-N
MW522.03 g/mol
LogP5.02
Rot. Bonds7

About 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid

2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (PubChem CID 175810036) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
PubChem CID175810036
Molecular FormulaC26H24ClN5O3S
Molecular Weight522.03 g/mol
Exact Mass521.13
IUPAC Name2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4nnc(-c5ccccc5)s4)c13)C2
InChIInChI=1S/C26H24ClN5O3S/c27-18-7-17-13-28-32(14-21-30-31-25(36-21)16-4-2-1-3-5-16)23(17)20(8-18)24(35)29-19-11-26(12-19)9-15(10-26)6-22(33)34/h1-5,7-8,13,15,19H,6,9-12,14H2,(H,29,35)(H,33,34)
InChIKeyBKTNOCAMYHKNGV-UHFFFAOYSA-N
XLogP5.02
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic 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

2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 146187989
2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175827935
2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
CID 147235425
5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide
CID 167254462
2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 139578515
5-chloro-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]indazole-7-carboxylic acid
CID 166161768
2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254440
1-[(4-bromophenyl)methyl]-5-chloro-N-cyclohexylindazole-7-carboxamide
CID 170309451
[5-chloro-1-[(2-phenyl-1,3-oxazol-5-yl)methyl]indazole-7-carbonyl]carbamic acid
CID 167254869
2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254463
5-chloro-1-[(2-phenylpyrimidin-5-yl)methyl]indazole-7-carboxylic acid
CID 166161853
2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 174144101

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (CID 175810036) is 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is O=C(O)CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4nnc(-c5ccccc5)s4)c13)C2.
What is the InChIKey of 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is BKTNOCAMYHKNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c27-18-7-17-13-28-32(14-21-30-31-25(36-21)16-4-2-1-3-5-16)23(17)20(8-18)24(35)29-19-11-26(12-19)9-15(10-26)6-22(33)34/h1-5,7-8,13,15,19H,6,9-12,14H2,(H,29,35)(H,33,34).
What are the key properties of 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 522.03 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 175810036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).