tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate

C49H62F4N12O7 — CID 146599560

IUPACtert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](NC(=O)OC(C)(C)C)CC(F)(F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C49H62F4N12O7/c1-48(2,3)72-46(69)55-31-23-49(52,53)28-62(26-31)38-18-21-63-43(57-38)34(24-54-63)44(67)56-35-27-64(59-40(35)42(50)51)32-12-10-29(11-13-32)25-61-19-16-33(17-20-61)71-22-6-8-30-7-5-9-36-41(30)60(4)47(70)65(36)37-14-15-39(66)58-45(37)68/h5,7,9,18,21,24,27,29,31-33,37,42H,6,8,10-17,19-20,22-23,25-26,28H2,1-4H3,(H,55,69)(H,56,67)(H,58,66,68)/t29?,31-,32?,37?/m1/s1
InChIKeyMGOKQMHHOQFFRT-NJZMVCFISA-N
MW1007.10 g/mol
LogP6.33
Rot. Bonds14

About tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate (PubChem CID 146599560) has the molecular formula C49H62F4N12O7 and a molecular weight of 1007.10 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate
PubChem CID146599560
Molecular FormulaC49H62F4N12O7
Molecular Weight1007.10 g/mol
Exact Mass1006.48
IUPAC Nametert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](NC(=O)OC(C)(C)C)CC(F)(F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C49H62F4N12O7/c1-48(2,3)72-46(69)55-31-23-49(52,53)28-62(26-31)38-18-21-63-43(57-38)34(24-54-63)44(67)56-35-27-64(59-40(35)42(50)51)32-12-10-29(11-13-32)25-61-19-16-33(17-20-61)71-22-6-8-30-7-5-9-36-41(30)60(4)47(70)65(36)37-14-15-39(66)58-45(37)68/h5,7,9,18,21,24,27,29,31-33,37,42H,6,8,10-17,19-20,22-23,25-26,28H2,1-4H3,(H,55,69)(H,56,67)(H,58,66,68)/t29?,31-,32?,37?/m1/s1
InChIKeyMGOKQMHHOQFFRT-NJZMVCFISA-N
XLogP6.33
TPSA204.25 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.10
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate (CID 146599560) is tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](NC(=O)OC(C)(C)C)CC(F)(F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate?
The InChIKey is MGOKQMHHOQFFRT-NJZMVCFISA-N. The full InChI is InChI=1S/C49H62F4N12O7/c1-48(2,3)72-46(69)55-31-23-49(52,53)28-62(26-31)38-18-21-63-43(57-38)34(24-54-63)44(67)56-35-27-64(59-40(35)42(50)51)32-12-10-29(11-13-32)25-61-19-16-33(17-20-61)71-22-6-8-30-7-5-9-36-41(30)60(4)47(70)65(36)37-14-15-39(66)58-45(37)68/h5,7,9,18,21,24,27,29,31-33,37,42H,6,8,10-17,19-20,22-23,25-26,28H2,1-4H3,(H,55,69)(H,56,67)(H,58,66,68)/t29?,31-,32?,37?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate has a molecular weight of 1007.10 g/mol, XLogP of 6.33, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 146599560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).