N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H49F2N11O6 — CID 175624503

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CC[C@H](c2coc3ccc4c(NC(=O)CN5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)cccc4c23)C(=O)N1
InChIInChI=1S/C46H49F2N11O6/c47-43(48)42-36(51-46(63)33-19-49-58-13-12-38(52-44(33)58)57-21-29-18-28(57)24-64-29)22-59(54-42)27-6-4-26(5-7-27)20-55-14-16-56(17-15-55)23-40(61)50-35-3-1-2-31-30(35)8-10-37-41(31)34(25-65-37)32-9-11-39(60)53-45(32)62/h1-3,8,10,12-13,19,22,25-29,32,43H,4-7,9,11,14-18,20-21,23-24H2,(H,50,61)(H,51,63)(H,53,60,62)/t26?,27?,28-,29-,32-/m1/s1
InChIKeyUUVCULHYRJYAHJ-OLURCLSDSA-N
MW889.96 g/mol
LogP5.50
Rot. Bonds11

About N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175624503) has the molecular formula C46H49F2N11O6 and a molecular weight of 889.96 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID175624503
Molecular FormulaC46H49F2N11O6
Molecular Weight889.96 g/mol
Exact Mass889.38
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CC[C@H](c2coc3ccc4c(NC(=O)CN5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)cccc4c23)C(=O)N1
InChIInChI=1S/C46H49F2N11O6/c47-43(48)42-36(51-46(63)33-19-49-58-13-12-38(52-44(33)58)57-21-29-18-28(57)24-64-29)22-59(54-42)27-6-4-26(5-7-27)20-55-14-16-56(17-15-55)23-40(61)50-35-3-1-2-31-30(35)8-10-37-41(31)34(25-65-37)32-9-11-39(60)53-45(32)62/h1-3,8,10,12-13,19,22,25-29,32,43H,4-7,9,11,14-18,20-21,23-24H2,(H,50,61)(H,51,63)(H,53,60,62)/t26?,27?,28-,29-,32-/m1/s1
InChIKeyUUVCULHYRJYAHJ-OLURCLSDSA-N
XLogP5.50
TPSA184.47 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.96
LogP ≤ 55.50
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-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175624503) is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CC[C@H](c2coc3ccc4c(NC(=O)CN5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)cccc4c23)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UUVCULHYRJYAHJ-OLURCLSDSA-N. The full InChI is InChI=1S/C46H49F2N11O6/c47-43(48)42-36(51-46(63)33-19-49-58-13-12-38(52-44(33)58)57-21-29-18-28(57)24-64-29)22-59(54-42)27-6-4-26(5-7-27)20-55-14-16-56(17-15-55)23-40(61)50-35-3-1-2-31-30(35)8-10-37-41(31)34(25-65-37)32-9-11-39(60)53-45(32)62/h1-3,8,10,12-13,19,22,25-29,32,43H,4-7,9,11,14-18,20-21,23-24H2,(H,50,61)(H,51,63)(H,53,60,62)/t26?,27?,28-,29-,32-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 889.96 g/mol, XLogP of 5.50, 11 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-[[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175624503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).