(3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

C26H33ClN6O3 — CID 162663387

About (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

(3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 162663387) has the molecular formula C26H33ClN6O3 and a molecular weight of 516.06 g/mol. Its IUPAC name is (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
• PubChem CID: 162663387
• Molecular Formula: C26H33ClN6O3
• Molecular Weight: 516.06 g/mol
• Exact Mass: 515.25
• IUPAC Name: (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
• SMILES: [2H]C([2H])([2H])OCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN([C@]7(C)COC[C@@H]7O)CC6)cc54)cn3)(C1)C2
• InChI: InChI=1S/C26H33ClN6O3/c1-24(16-36-12-23(24)34)31-5-3-30(4-6-31)22-8-21-18(7-20(22)27)9-29-33(21)19-10-28-32(11-19)26-13-25(14-26,15-26)17-35-2/h7-11,23,34H,3-6,12-17H2,1-2H3/t23-,24+,25?,26?/m0/s1/i2D3
• InChIKey: MTNAAPJIZOJMQB-UJOVPGNRSA-N
• XLogP: 2.67
• TPSA: 80.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.06
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?

The IUPAC name of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (CID 162663387) is (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.

What is the SMILES notation for (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?

The canonical SMILES for (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is [2H]C([2H])([2H])OCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN([C@]7(C)COC[C@@H]7O)CC6)cc54)cn3)(C1)C2.

What is the InChIKey of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?

The InChIKey is MTNAAPJIZOJMQB-UJOVPGNRSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-24(16-36-12-23(24)34)31-5-3-30(4-6-31)22-8-21-18(7-20(22)27)9-29-33(21)19-10-28-32(11-19)26-13-25(14-26,15-26)17-35-2/h7-11,23,34H,3-6,12-17H2,1-2H3/t23-,24+,25?,26?/m0/s1/i2D3.

What are the key properties of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?

(3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 516.06 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[4-[5-chloro-1-[1-[3-(trideuteriomethoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 162663387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).