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

C33H30F3N5O4 — CID 170322046

IUPAC(3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)O)C[C@@H]3C(F)(F)F)cc21
InChIInChI=1S/C33H30F3N5O4/c1-39-27-18-24(41-17-16-40(32(42)43)19-28(41)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-/m1/s1
InChIKeyFTGRWRUQHAFTGU-MUUNZHRXSA-N
MW617.63 g/mol
LogP6.52
Rot. Bonds8

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

(3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 170322046) has the molecular formula C33H30F3N5O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is (3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
PubChem CID170322046
Molecular FormulaC33H30F3N5O4
Molecular Weight617.63 g/mol
Exact Mass617.22
IUPAC Name(3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)O)C[C@@H]3C(F)(F)F)cc21
InChIInChI=1S/C33H30F3N5O4/c1-39-27-18-24(41-17-16-40(32(42)43)19-28(41)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-/m1/s1
InChIKeyFTGRWRUQHAFTGU-MUUNZHRXSA-N
XLogP6.52
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 170322046) is (3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)O)C[C@@H]3C(F)(F)F)cc21.
What is the InChIKey of (3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is FTGRWRUQHAFTGU-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H30F3N5O4/c1-39-27-18-24(41-17-16-40(32(42)43)19-28(41)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-/m1/s1.
What are the key properties of (3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
(3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(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 (3R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170322046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).