(4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane

C42H50F2N8OS — CID 175622907

IUPAC(4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane
SMILESC=CC(CCC(=C)C)c1csc2c(CN3CCN(CC4CCC(n5cc(-c6cnn7ccc(N8CC9OC[C@H]98)nc67)c(C(F)F)n5)CC4)CC3)cccc12
InChIInChI=1S/C42H50F2N8OS/c1-4-29(11-8-27(2)3)35-26-54-40-30(6-5-7-32(35)40)22-49-18-16-48(17-19-49)21-28-9-12-31(13-10-28)52-23-34(39(47-52)41(43)44)33-20-45-51-15-14-38(46-42(33)51)50-24-37-36(50)25-53-37/h4-7,14-15,20,23,26,28-29,31,36-37,41H,1-2,8-13,16-19,21-22,24-25H2,3H3/t28?,29?,31?,36-,37?/m1/s1
InChIKeyBEHGRQURBCQXIG-DOEQPZMASA-N
MW752.98 g/mol
LogP8.51
Rot. Bonds13

About (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane

(4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane (PubChem CID 175622907) has the molecular formula C42H50F2N8OS and a molecular weight of 752.98 g/mol. Its IUPAC name is (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane.

Molecular Properties

Compound Name(4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane
PubChem CID175622907
Molecular FormulaC42H50F2N8OS
Molecular Weight752.98 g/mol
Exact Mass752.38
IUPAC Name(4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane
SMILESC=CC(CCC(=C)C)c1csc2c(CN3CCN(CC4CCC(n5cc(-c6cnn7ccc(N8CC9OC[C@H]98)nc67)c(C(F)F)n5)CC4)CC3)cccc12
InChIInChI=1S/C42H50F2N8OS/c1-4-29(11-8-27(2)3)35-26-54-40-30(6-5-7-32(35)40)22-49-18-16-48(17-19-49)21-28-9-12-31(13-10-28)52-23-34(39(47-52)41(43)44)33-20-45-51-15-14-38(46-42(33)51)50-24-37-36(50)25-53-37/h4-7,14-15,20,23,26,28-29,31,36-37,41H,1-2,8-13,16-19,21-22,24-25H2,3H3/t28?,29?,31?,36-,37?/m1/s1
InChIKeyBEHGRQURBCQXIG-DOEQPZMASA-N
XLogP8.51
TPSA66.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.98
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane?
The IUPAC name of (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane (CID 175622907) is (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane.
What is the SMILES notation for (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane?
The canonical SMILES for (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane is C=CC(CCC(=C)C)c1csc2c(CN3CCN(CC4CCC(n5cc(-c6cnn7ccc(N8CC9OC[C@H]98)nc67)c(C(F)F)n5)CC4)CC3)cccc12.
What is the InChIKey of (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane?
The InChIKey is BEHGRQURBCQXIG-DOEQPZMASA-N. The full InChI is InChI=1S/C42H50F2N8OS/c1-4-29(11-8-27(2)3)35-26-54-40-30(6-5-7-32(35)40)22-49-18-16-48(17-19-49)21-28-9-12-31(13-10-28)52-23-34(39(47-52)41(43)44)33-20-45-51-15-14-38(46-42(33)51)50-24-37-36(50)25-53-37/h4-7,14-15,20,23,26,28-29,31,36-37,41H,1-2,8-13,16-19,21-22,24-25H2,3H3/t28?,29?,31?,36-,37?/m1/s1.
What are the key properties of (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane?
(4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane has a molecular weight of 752.98 g/mol, XLogP of 8.51, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[3-[3-(difluoromethyl)-1-[4-[[4-[[3-(6-methylhepta-1,6-dien-3-yl)-1-benzothiophen-7-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.0]hexane is sourced from PubChem (CID 175622907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).