(3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

C39H41F3N6O4 — CID 170432446

About (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

(3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 170432446) has the molecular formula C39H41F3N6O4 and a molecular weight of 714.79 g/mol. Its IUPAC name is (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
• PubChem CID: 170432446
• Molecular Formula: C39H41F3N6O4
• Molecular Weight: 714.79 g/mol
• Exact Mass: 714.31
• IUPAC Name: (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CN4CCN(C(=O)O)C[C@H]4C(F)(F)F)CC3)c21
• InChI: InChI=1S/C39H41F3N6O4/c1-45-36-30(13-8-14-32(36)46-19-17-27(18-20-46)23-47-21-22-48(38(49)50)24-33(47)39(40,41)42)35(44-45)31-15-16-34(51-25-28-9-4-2-5-10-28)43-37(31)52-26-29-11-6-3-7-12-29/h2-16,27,33H,17-26H2,1H3,(H,49,50)/t33-/m0/s1
• InChIKey: BCMPYHLCFYCJJO-XIFFEERXSA-N
• XLogP: 7.24
• TPSA: 96.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 170432446) is (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CN4CCN(C(=O)O)C[C@H]4C(F)(F)F)CC3)c21.

What is the InChIKey of (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?

The InChIKey is BCMPYHLCFYCJJO-XIFFEERXSA-N. The full InChI is InChI=1S/C39H41F3N6O4/c1-45-36-30(13-8-14-32(36)46-19-17-27(18-20-46)23-47-21-22-48(38(49)50)24-33(47)39(40,41)42)35(44-45)31-15-16-34(51-25-28-9-4-2-5-10-28)43-37(31)52-26-29-11-6-3-7-12-29/h2-16,27,33H,17-26H2,1H3,(H,49,50)/t33-/m0/s1.

What are the key properties of (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?

(3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 714.79 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170432446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).