4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid

C44H54BBrF4N12O6 — CID 162155356

IUPAC4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCC(F)(F)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(B(O)O)cc2nn(C)cc12)[C@H]1CNC(=O)C1.FC1(F)CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C22H26F2N6O2.C13H17BN4O4.C9H11BrF2N2/c1-13(14-7-20(31)25-9-14)32-21-17-12-29(2)28-19(17)8-18(27-21)15-10-26-30(11-15)16-3-5-22(23,24)6-4-16;1-7(8-3-12(19)15-5-8)22-13-9-6-18(2)17-10(9)4-11(16-13)14(20)21;10-7-5-13-14(6-7)8-1-3-9(11,12)4-2-8/h8,10-14,16H,3-7,9H2,1-2H3,(H,25,31);4,6-8,20-21H,3,5H2,1-2H3,(H,15,19);5-6,8H,1-4H2/t13-,14-;7-,8-;/m11./s1
InChIKeyZLTGSFCAQGTIBN-OZXACUEFSA-N
MW1013.70 g/mol
LogP5.43
Rot. Bonds10

About 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid

4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid (PubChem CID 162155356) has the molecular formula C44H54BBrF4N12O6 and a molecular weight of 1013.70 g/mol. Its IUPAC name is 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid.

Molecular Properties

Compound Name4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid
PubChem CID162155356
Molecular FormulaC44H54BBrF4N12O6
Molecular Weight1013.70 g/mol
Exact Mass1012.35
IUPAC Name4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCC(F)(F)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(B(O)O)cc2nn(C)cc12)[C@H]1CNC(=O)C1.FC1(F)CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C22H26F2N6O2.C13H17BN4O4.C9H11BrF2N2/c1-13(14-7-20(31)25-9-14)32-21-17-12-29(2)28-19(17)8-18(27-21)15-10-26-30(11-15)16-3-5-22(23,24)6-4-16;1-7(8-3-12(19)15-5-8)22-13-9-6-18(2)17-10(9)4-11(16-13)14(20)21;10-7-5-13-14(6-7)8-1-3-9(11,12)4-2-8/h8,10-14,16H,3-7,9H2,1-2H3,(H,25,31);4,6-8,20-21H,3,5H2,1-2H3,(H,15,19);5-6,8H,1-4H2/t13-,14-;7-,8-;/m11./s1
InChIKeyZLTGSFCAQGTIBN-OZXACUEFSA-N
XLogP5.43
TPSA214.18 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.70
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid?
The IUPAC name of 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid (CID 162155356) is 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid.
What is the SMILES notation for 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid?
The canonical SMILES for 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid is C[C@@H](Oc1nc(-c2cnn(C3CCC(F)(F)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(B(O)O)cc2nn(C)cc12)[C@H]1CNC(=O)C1.FC1(F)CCC(n2cc(Br)cn2)CC1.
What is the InChIKey of 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid?
The InChIKey is ZLTGSFCAQGTIBN-OZXACUEFSA-N. The full InChI is InChI=1S/C22H26F2N6O2.C13H17BN4O4.C9H11BrF2N2/c1-13(14-7-20(31)25-9-14)32-21-17-12-29(2)28-19(17)8-18(27-21)15-10-26-30(11-15)16-3-5-22(23,24)6-4-16;1-7(8-3-12(19)15-5-8)22-13-9-6-18(2)17-10(9)4-11(16-13)14(20)21;10-7-5-13-14(6-7)8-1-3-9(11,12)4-2-8/h8,10-14,16H,3-7,9H2,1-2H3,(H,25,31);4,6-8,20-21H,3,5H2,1-2H3,(H,15,19);5-6,8H,1-4H2/t13-,14-;7-,8-;/m11./s1.
What are the key properties of 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid?
4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid has a molecular weight of 1013.70 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4,4-difluorocyclohexyl)pyrazole;(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]boronic acid is sourced from PubChem (CID 162155356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).