6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid

C26H24Cl2N4O3 — CID 59570630

IUPAC6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C26H24Cl2N4O3/c1-26(35,24-9-5-19(14-30-24)25(33)34)16-31-10-11-32(22-8-2-17(13-29)12-21(22)28)23(15-31)18-3-6-20(27)7-4-18/h2-9,12,14,23,35H,10-11,15-16H2,1H3,(H,33,34)/t23-,26+/m0/s1
InChIKeyCKROGXHXGIVZSN-JYFHCDHNSA-N
MW511.41 g/mol
LogP4.73
Rot. Bonds6

About 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid

6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid (PubChem CID 59570630) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid
PubChem CID59570630
Molecular FormulaC26H24Cl2N4O3
Molecular Weight511.41 g/mol
Exact Mass510.12
IUPAC Name6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C26H24Cl2N4O3/c1-26(35,24-9-5-19(14-30-24)25(33)34)16-31-10-11-32(22-8-2-17(13-29)12-21(22)28)23(15-31)18-3-6-20(27)7-4-18/h2-9,12,14,23,35H,10-11,15-16H2,1H3,(H,33,34)/t23-,26+/m0/s1
InChIKeyCKROGXHXGIVZSN-JYFHCDHNSA-N
XLogP4.73
TPSA100.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid (CID 59570630) is 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid is C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid?
The InChIKey is CKROGXHXGIVZSN-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c1-26(35,24-9-5-19(14-30-24)25(33)34)16-31-10-11-32(22-8-2-17(13-29)12-21(22)28)23(15-31)18-3-6-20(27)7-4-18/h2-9,12,14,23,35H,10-11,15-16H2,1H3,(H,33,34)/t23-,26+/m0/s1.
What are the key properties of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid?
6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid has a molecular weight of 511.41 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59570630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).