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

C42H47F2N11O6 — CID 175623640

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CC[C@@H](c2coc3ccc(NC(=O)CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@@H]%10C[C@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cc23)C(=O)N1
InChIInChI=1S/C42H47F2N11O6/c43-39(44)38-33(47-42(59)31-17-45-54-10-9-35(48-40(31)54)53-19-28-16-27(53)22-60-28)20-55(50-38)26-4-1-24(2-5-26)18-51-11-13-52(14-12-51)21-37(57)46-25-3-7-34-30(15-25)32(23-61-34)29-6-8-36(56)49-41(29)58/h3,7,9-10,15,17,20,23-24,26-29,39H,1-2,4-6,8,11-14,16,18-19,21-22H2,(H,46,57)(H,47,59)(H,49,56,58)/t24?,26?,27-,28-,29-/m0/s1
InChIKeyMWRKNKWOVYFWNO-IOGPSOPSSA-N
MW839.90 g/mol
LogP4.35
Rot. Bonds11

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

N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175623640) has the molecular formula C42H47F2N11O6 and a molecular weight of 839.90 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID175623640
Molecular FormulaC42H47F2N11O6
Molecular Weight839.90 g/mol
Exact Mass839.37
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CC[C@@H](c2coc3ccc(NC(=O)CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@@H]%10C[C@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cc23)C(=O)N1
InChIInChI=1S/C42H47F2N11O6/c43-39(44)38-33(47-42(59)31-17-45-54-10-9-35(48-40(31)54)53-19-28-16-27(53)22-60-28)20-55(50-38)26-4-1-24(2-5-26)18-51-11-13-52(14-12-51)21-37(57)46-25-3-7-34-30(15-25)32(23-61-34)29-6-8-36(56)49-41(29)58/h3,7,9-10,15,17,20,23-24,26-29,39H,1-2,4-6,8,11-14,16,18-19,21-22H2,(H,46,57)(H,47,59)(H,49,56,58)/t24?,26?,27-,28-,29-/m0/s1
InChIKeyMWRKNKWOVYFWNO-IOGPSOPSSA-N
XLogP4.35
TPSA184.47 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.90
LogP ≤ 54.35
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-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175623640) is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CC[C@@H](c2coc3ccc(NC(=O)CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@@H]%10C[C@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cc23)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MWRKNKWOVYFWNO-IOGPSOPSSA-N. The full InChI is InChI=1S/C42H47F2N11O6/c43-39(44)38-33(47-42(59)31-17-45-54-10-9-35(48-40(31)54)53-19-28-16-27(53)22-60-28)20-55(50-38)26-4-1-24(2-5-26)18-51-11-13-52(14-12-51)21-37(57)46-25-3-7-34-30(15-25)32(23-61-34)29-6-8-36(56)49-41(29)58/h3,7,9-10,15,17,20,23-24,26-29,39H,1-2,4-6,8,11-14,16,18-19,21-22H2,(H,46,57)(H,47,59)(H,49,56,58)/t24?,26?,27-,28-,29-/m0/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 839.90 g/mol, XLogP of 4.35, 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-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175623640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).