N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H57F2N13O6 — CID 166733609

IUPACN-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCOCCN3CCO[C@@H](CNCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCNCC8)nc67)c(C(F)F)n5)CC4)C3)cc21
InChIInChI=1S/C44H57F2N13O6/c1-54-36-22-28(4-7-34(36)59(44(54)63)35-8-9-38(60)52-43(35)62)11-19-64-20-17-55-18-21-65-31(26-55)24-48-23-29-2-5-30(6-3-29)58-27-33(39(53-58)40(45)46)50-42(61)32-25-49-57-14-10-37(51-41(32)57)56-15-12-47-13-16-56/h4,7,10,14,22,25,27,29-31,35,40,47-48H,2-3,5-6,8-9,11-13,15-21,23-24,26H2,1H3,(H,50,61)(H,52,60,62)/t29?,30?,31-,35?/m0/s1
InChIKeyWMMYDLRQSDRITM-GUMYRNIPSA-N
MW902.02 g/mol
LogP2.44
Rot. Bonds16

About N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166733609) has the molecular formula C44H57F2N13O6 and a molecular weight of 902.02 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166733609
Molecular FormulaC44H57F2N13O6
Molecular Weight902.02 g/mol
Exact Mass901.45
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCOCCN3CCO[C@@H](CNCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCNCC8)nc67)c(C(F)F)n5)CC4)C3)cc21
InChIInChI=1S/C44H57F2N13O6/c1-54-36-22-28(4-7-34(36)59(44(54)63)35-8-9-38(60)52-43(35)62)11-19-64-20-17-55-18-21-65-31(26-55)24-48-23-29-2-5-30(6-3-29)58-27-33(39(53-58)40(45)46)50-42(61)32-25-49-57-14-10-37(51-41(32)57)56-15-12-47-13-16-56/h4,7,10,14,22,25,27,29-31,35,40,47-48H,2-3,5-6,8-9,11-13,15-21,23-24,26H2,1H3,(H,50,61)(H,52,60,62)/t29?,30?,31-,35?/m0/s1
InChIKeyWMMYDLRQSDRITM-GUMYRNIPSA-N
XLogP2.44
TPSA199.21 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.02
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[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-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166733609) is N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCOCCN3CCO[C@@H](CNCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCNCC8)nc67)c(C(F)F)n5)CC4)C3)cc21.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WMMYDLRQSDRITM-GUMYRNIPSA-N. The full InChI is InChI=1S/C44H57F2N13O6/c1-54-36-22-28(4-7-34(36)59(44(54)63)35-8-9-38(60)52-43(35)62)11-19-64-20-17-55-18-21-65-31(26-55)24-48-23-29-2-5-30(6-3-29)58-27-33(39(53-58)40(45)46)50-42(61)32-25-49-57-14-10-37(51-41(32)57)56-15-12-47-13-16-56/h4,7,10,14,22,25,27,29-31,35,40,47-48H,2-3,5-6,8-9,11-13,15-21,23-24,26H2,1H3,(H,50,61)(H,52,60,62)/t29?,30?,31-,35?/m0/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 902.02 g/mol, XLogP of 2.44, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166733609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).