methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate

C26H31ClN6O3 — CID 155368979

IUPACmethyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CCC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2
InChIInChI=1S/C26H31ClN6O3/c1-24(16-36-17-24)31-7-5-30(6-8-31)22-10-21-18(9-20(22)27)11-29-33(21)19-12-28-32(13-19)26-4-3-25(14-26,15-26)23(34)35-2/h9-13H,3-8,14-17H2,1-2H3
InChIKeyGPNYYKUTZZOETH-UHFFFAOYSA-N
MW511.03 g/mol
LogP3.23
Rot. Bonds5

About methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate

methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 155368979) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate
PubChem CID155368979
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Namemethyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CCC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2
InChIInChI=1S/C26H31ClN6O3/c1-24(16-36-17-24)31-7-5-30(6-8-31)22-10-21-18(9-20(22)27)11-29-33(21)19-12-28-32(13-19)26-4-3-25(14-26,15-26)23(34)35-2/h9-13H,3-8,14-17H2,1-2H3
InChIKeyGPNYYKUTZZOETH-UHFFFAOYSA-N
XLogP3.23
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate with MolForge

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Related Compounds

[4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol
CID 155381321
(3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 164848091
3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
CID 155368983
1-[3-[4-[5-chloro-6-[1-(3-methyloxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]propan-1-one
CID 163857450
(3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 155381350
5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
CID 155381668
1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloro-6-[4-[(3R,4R)-4-methoxyoxolan-3-yl]piperazin-1-yl]indazole
CID 162664098
5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole
CID 164848101
(3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one
CID 167644088
1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol
CID 155381688
(3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol
CID 155381339
(3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 155381597

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate (CID 155368979) is methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate is COC(=O)C12CCC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2.
What is the InChIKey of methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is GPNYYKUTZZOETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-24(16-36-17-24)31-7-5-30(6-8-31)22-10-21-18(9-20(22)27)11-29-33(21)19-12-28-32(13-19)26-4-3-25(14-26,15-26)23(34)35-2/h9-13H,3-8,14-17H2,1-2H3.
What are the key properties of methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate?
methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 511.03 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 155368979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).