1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid

C28H36F3N3O6S2 — CID 69065190

IUPAC1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCCCCC2)CCC2C1=CC=CC2(c1ccc(C(F)(F)F)cn1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C28H36F3N3O6S2/c29-28(30,31)21-11-12-24(32-20-21)26(41(37,38)33-16-5-1-2-6-17-33)14-9-10-22-23(26)13-15-27(22,25(35)36)42(39,40)34-18-7-3-4-8-19-34/h9-12,14,20,23H,1-8,13,15-19H2,(H,35,36)
InChIKeyULELEZUFRBTCQA-UHFFFAOYSA-N
MW631.74 g/mol
LogP4.44
Rot. Bonds6

About 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid

1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid (PubChem CID 69065190) has the molecular formula C28H36F3N3O6S2 and a molecular weight of 631.74 g/mol. Its IUPAC name is 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid
PubChem CID69065190
Molecular FormulaC28H36F3N3O6S2
Molecular Weight631.74 g/mol
Exact Mass631.20
IUPAC Name1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCCCCC2)CCC2C1=CC=CC2(c1ccc(C(F)(F)F)cn1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C28H36F3N3O6S2/c29-28(30,31)21-11-12-24(32-20-21)26(41(37,38)33-16-5-1-2-6-17-33)14-9-10-22-23(26)13-15-27(22,25(35)36)42(39,40)34-18-7-3-4-8-19-34/h9-12,14,20,23H,1-8,13,15-19H2,(H,35,36)
InChIKeyULELEZUFRBTCQA-UHFFFAOYSA-N
XLogP4.44
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.74
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic 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

1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 112706925
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171954420
1-(2-methylpiperidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethanone
CID 86992922
2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid
CID 69070900
2-[5-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 152646711
2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 154244901
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone
CID 154831085
8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane
CID 166281994
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyridine
CID 167987064
1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 22052582

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid?
The IUPAC name of 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid (CID 69065190) is 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid.
What is the SMILES notation for 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid?
The canonical SMILES for 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCCCCC2)CCC2C1=CC=CC2(c1ccc(C(F)(F)F)cn1)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid?
The InChIKey is ULELEZUFRBTCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O6S2/c29-28(30,31)21-11-12-24(32-20-21)26(41(37,38)33-16-5-1-2-6-17-33)14-9-10-22-23(26)13-15-27(22,25(35)36)42(39,40)34-18-7-3-4-8-19-34/h9-12,14,20,23H,1-8,13,15-19H2,(H,35,36).
What are the key properties of 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid?
1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid has a molecular weight of 631.74 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid is sourced from PubChem (CID 69065190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).