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

C33H30F3N5O4 — CID 170320912

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

(2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 170320912) has the molecular formula C33H30F3N5O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid
• PubChem CID: 170320912
• Molecular Formula: C33H30F3N5O4
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.22
• IUPAC Name: (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)O)[C@H](C(F)(F)F)C3)cc21
• InChI: InChI=1S/C33H30F3N5O4/c1-39-27-18-24(40-16-17-41(32(42)43)28(19-40)33(34,35)36)12-13-25(27)30(38-39)26-14-15-29(44-20-22-8-4-2-5-9-22)37-31(26)45-21-23-10-6-3-7-11-23/h2-15,18,28H,16-17,19-21H2,1H3,(H,42,43)/t28-/m0/s1
• InChIKey: SRCMAAZCOPFWOC-NDEPHWFRSA-N
• XLogP: 6.52
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid?

The IUPAC name of (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid (CID 170320912) is (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)O)[C@H](C(F)(F)F)C3)cc21.

What is the InChIKey of (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid?

The InChIKey is SRCMAAZCOPFWOC-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H30F3N5O4/c1-39-27-18-24(40-16-17-41(32(42)43)28(19-40)33(34,35)36)12-13-25(27)30(38-39)26-14-15-29(44-20-22-8-4-2-5-9-22)37-31(26)45-21-23-10-6-3-7-11-23/h2-15,18,28H,16-17,19-21H2,1H3,(H,42,43)/t28-/m0/s1.

What are the key properties of (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid?

(2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 617.63 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170320912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).