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

C43H49F2N13O5 — CID 138726695

IUPACN-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCO[C@@H](CNCc4ccc(-n5cc(NC(=O)c6cnn7ccc(N8CCNCC8)nc67)c(C(F)F)n5)cc4)C3)cc21
InChIInChI=1S/C43H49F2N13O5/c1-53-35-21-27(6-9-33(35)58(43(53)62)34-10-11-37(59)51-42(34)61)3-2-15-54-19-20-63-30(25-54)23-47-22-28-4-7-29(8-5-28)57-26-32(38(52-57)39(44)45)49-41(60)31-24-48-56-16-12-36(50-40(31)56)55-17-13-46-14-18-55/h4-9,12,16,21,24,26,30,34,39,46-47H,2-3,10-11,13-15,17-20,22-23,25H2,1H3,(H,49,60)(H,51,59,61)/t30-,34?/m0/s1
InChIKeyACROHYGWCKNALD-LUWJBUJKSA-N
MW865.95 g/mol
LogP2.57
Rot. Bonds14

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

N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 138726695) has the molecular formula C43H49F2N13O5 and a molecular weight of 865.95 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID138726695
Molecular FormulaC43H49F2N13O5
Molecular Weight865.95 g/mol
Exact Mass865.39
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCO[C@@H](CNCc4ccc(-n5cc(NC(=O)c6cnn7ccc(N8CCNCC8)nc67)c(C(F)F)n5)cc4)C3)cc21
InChIInChI=1S/C43H49F2N13O5/c1-53-35-21-27(6-9-33(35)58(43(53)62)34-10-11-37(59)51-42(34)61)3-2-15-54-19-20-63-30(25-54)23-47-22-28-4-7-29(8-5-28)57-26-32(38(52-57)39(44)45)49-41(60)31-24-48-56-16-12-36(50-40(31)56)55-17-13-46-14-18-55/h4-9,12,16,21,24,26,30,34,39,46-47H,2-3,10-11,13-15,17-20,22-23,25H2,1H3,(H,49,60)(H,51,59,61)/t30-,34?/m0/s1
InChIKeyACROHYGWCKNALD-LUWJBUJKSA-N
XLogP2.57
TPSA189.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.95
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 138726695) is N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCO[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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ACROHYGWCKNALD-LUWJBUJKSA-N. The full InChI is InChI=1S/C43H49F2N13O5/c1-53-35-21-27(6-9-33(35)58(43(53)62)34-10-11-37(59)51-42(34)61)3-2-15-54-19-20-63-30(25-54)23-47-22-28-4-7-29(8-5-28)57-26-32(38(52-57)39(44)45)49-41(60)31-24-48-56-16-12-36(50-40(31)56)55-17-13-46-14-18-55/h4-9,12,16,21,24,26,30,34,39,46-47H,2-3,10-11,13-15,17-20,22-23,25H2,1H3,(H,49,60)(H,51,59,61)/t30-,34?/m0/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 865.95 g/mol, XLogP of 2.57, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 138726695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).