5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H54F4N12O5 — CID 146599047

IUPAC5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](N)CC(F)(F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C44H54F4N12O5/c1-55-38-27(4-2-6-33(38)60(43(55)64)34-11-12-36(61)53-42(34)63)5-3-19-65-30-13-16-56(17-14-30)22-26-7-9-29(10-8-26)59-24-32(37(54-59)39(45)46)51-41(62)31-21-50-58-18-15-35(52-40(31)58)57-23-28(49)20-44(47,48)25-57/h2,4,6,15,18,21,24,26,28-30,34,39H,3,5,7-14,16-17,19-20,22-23,25,49H2,1H3,(H,51,62)(H,53,61,63)/t26?,28-,29?,34?/m1/s1
InChIKeyJCFGLXVGYFYJBJ-SAIFNQRVSA-N
MW906.99 g/mol
LogP4.76
Rot. Bonds13

About 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146599047) has the molecular formula C44H54F4N12O5 and a molecular weight of 906.99 g/mol. Its IUPAC name is 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146599047
Molecular FormulaC44H54F4N12O5
Molecular Weight906.99 g/mol
Exact Mass906.43
IUPAC Name5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](N)CC(F)(F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C44H54F4N12O5/c1-55-38-27(4-2-6-33(38)60(43(55)64)34-11-12-36(61)53-42(34)63)5-3-19-65-30-13-16-56(17-14-30)22-26-7-9-29(10-8-26)59-24-32(37(54-59)39(45)46)51-41(62)31-21-50-58-18-15-35(52-40(31)58)57-23-28(49)20-44(47,48)25-57/h2,4,6,15,18,21,24,26,28-30,34,39H,3,5,7-14,16-17,19-20,22-23,25,49H2,1H3,(H,51,62)(H,53,61,63)/t26?,28-,29?,34?/m1/s1
InChIKeyJCFGLXVGYFYJBJ-SAIFNQRVSA-N
XLogP4.76
TPSA191.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.99
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146599047) is 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](N)CC(F)(F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21.
What is the InChIKey of 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JCFGLXVGYFYJBJ-SAIFNQRVSA-N. The full InChI is InChI=1S/C44H54F4N12O5/c1-55-38-27(4-2-6-33(38)60(43(55)64)34-11-12-36(61)53-42(34)63)5-3-19-65-30-13-16-56(17-14-30)22-26-7-9-29(10-8-26)59-24-32(37(54-59)39(45)46)51-41(62)31-21-50-58-18-15-35(52-40(31)58)57-23-28(49)20-44(47,48)25-57/h2,4,6,15,18,21,24,26,28-30,34,39H,3,5,7-14,16-17,19-20,22-23,25,49H2,1H3,(H,51,62)(H,53,61,63)/t26?,28-,29?,34?/m1/s1.
What are the key properties of 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 906.99 g/mol, XLogP of 4.76, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[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]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146599047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).