4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

C36H36F3N5O5 — CID 170428276

IUPAC4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(OCCCN3CCN(C(=O)O)CC3C(F)(F)F)cc21
InChIInChI=1S/C36H36F3N5O5/c1-42-30-21-27(47-20-8-17-43-18-19-44(35(45)46)22-31(43)36(37,38)39)13-14-28(30)33(41-42)29-15-16-32(48-23-25-9-4-2-5-10-25)40-34(29)49-24-26-11-6-3-7-12-26/h2-7,9-16,21,31H,8,17-20,22-24H2,1H3,(H,45,46)
InChIKeyQHWZZTGIWSSBJU-UHFFFAOYSA-N
MW675.71 g/mol
LogP6.79
Rot. Bonds12

About 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 170428276) has the molecular formula C36H36F3N5O5 and a molecular weight of 675.71 g/mol. Its IUPAC name is 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
PubChem CID170428276
Molecular FormulaC36H36F3N5O5
Molecular Weight675.71 g/mol
Exact Mass675.27
IUPAC Name4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(OCCCN3CCN(C(=O)O)CC3C(F)(F)F)cc21
InChIInChI=1S/C36H36F3N5O5/c1-42-30-21-27(47-20-8-17-43-18-19-44(35(45)46)22-31(43)36(37,38)39)13-14-28(30)33(41-42)29-15-16-32(48-23-25-9-4-2-5-10-25)40-34(29)49-24-26-11-6-3-7-12-26/h2-7,9-16,21,31H,8,17-20,22-24H2,1H3,(H,45,46)
InChIKeyQHWZZTGIWSSBJU-UHFFFAOYSA-N
XLogP6.79
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.71
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 170428276) is 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(OCCCN3CCN(C(=O)O)CC3C(F)(F)F)cc21.
What is the InChIKey of 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is QHWZZTGIWSSBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N5O5/c1-42-30-21-27(47-20-8-17-43-18-19-44(35(45)46)22-31(43)36(37,38)39)13-14-28(30)33(41-42)29-15-16-32(48-23-25-9-4-2-5-10-25)40-34(29)49-24-26-11-6-3-7-12-26/h2-7,9-16,21,31H,8,17-20,22-24H2,1H3,(H,45,46).
What are the key properties of 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 675.71 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170428276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).