N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide

C41H48F2N10O6S — CID 156523655

IUPACN-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)n3ccc4sc(N5CCOCC5)nc43)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C41H48F2N10O6S/c1-49(25-11-7-24(8-12-25)44-28-4-2-3-27-33(28)39(57)53(38(27)56)30-13-14-32(54)46-37(30)55)21-23-5-9-26(10-6-23)52-22-29(34(48-52)35(42)43)45-40(58)51-16-15-31-36(51)47-41(60-31)50-17-19-59-20-18-50/h2-4,15-16,22-26,30,35,44H,5-14,17-21H2,1H3,(H,45,58)(H,46,54,55)
InChIKeyBPQGAMNEPZQBQH-UHFFFAOYSA-N
MW846.96 g/mol
LogP5.64
Rot. Bonds10

About N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide

N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide (PubChem CID 156523655) has the molecular formula C41H48F2N10O6S and a molecular weight of 846.96 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide
PubChem CID156523655
Molecular FormulaC41H48F2N10O6S
Molecular Weight846.96 g/mol
Exact Mass846.34
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)n3ccc4sc(N5CCOCC5)nc43)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C41H48F2N10O6S/c1-49(25-11-7-24(8-12-25)44-28-4-2-3-27-33(28)39(57)53(38(27)56)30-13-14-32(54)46-37(30)55)21-23-5-9-26(10-6-23)52-22-29(34(48-52)35(42)43)45-40(58)51-16-15-31-36(51)47-41(60-31)50-17-19-59-20-18-50/h2-4,15-16,22-26,30,35,44H,5-14,17-21H2,1H3,(H,45,58)(H,46,54,55)
InChIKeyBPQGAMNEPZQBQH-UHFFFAOYSA-N
XLogP5.64
TPSA176.03 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.96
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide (CID 156523655) is N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide is CN(CC1CCC(n2cc(NC(=O)n3ccc4sc(N5CCOCC5)nc43)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide?
The InChIKey is BPQGAMNEPZQBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F2N10O6S/c1-49(25-11-7-24(8-12-25)44-28-4-2-3-27-33(28)39(57)53(38(27)56)30-13-14-32(54)46-37(30)55)21-23-5-9-26(10-6-23)52-22-29(34(48-52)35(42)43)45-40(58)51-16-15-31-36(51)47-41(60-31)50-17-19-59-20-18-50/h2-4,15-16,22-26,30,35,44H,5-14,17-21H2,1H3,(H,45,58)(H,46,54,55).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide has a molecular weight of 846.96 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-morpholin-4-ylpyrrolo[2,3-d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 156523655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).