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

C26H33ClN6O3 — CID 155381331

IUPAC(3R,4R)-4-[4-[5-chloro-1-[1-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESCOCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN([C@]7(C)COC[C@@H]7O)CC6)cc54)cn3)(C1)C2
InChIInChI=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
InChIKeyMTNAAPJIZOJMQB-BZPMOENQSA-N
MW513.04 g/mol
LogP2.67
Rot. Bonds6

About (3R,4R)-4-[4-[5-chloro-1-[1-[3-(methoxymethyl)-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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 155381331) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is (3R,4R)-4-[4-[5-chloro-1-[1-[3-(methoxymethyl)-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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
PubChem CID155381331
Molecular FormulaC26H33ClN6O3
Molecular Weight513.04 g/mol
Exact Mass512.23
IUPAC Name(3R,4R)-4-[4-[5-chloro-1-[1-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESCOCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN([C@]7(C)COC[C@@H]7O)CC6)cc54)cn3)(C1)C2
InChIInChI=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
InChIKeyMTNAAPJIZOJMQB-BZPMOENQSA-N
XLogP2.67
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(methoxymethyl)-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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (CID 155381331) is (3R,4R)-4-[4-[5-chloro-1-[1-[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is COCC12CC(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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is MTNAAPJIZOJMQB-BZPMOENQSA-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.
What are the key properties of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(methoxymethyl)-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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 513.04 g/mol, XLogP of 2.67, 6 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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 155381331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).