3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide

C55H66BClF5N10O6- — CID 159837928

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide
SMILESCOC(=O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.F[B-](F)(F)CN1CCN(C2CCOCC2)CC1.O=C(O)c1cc(CN2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H32FN5O3.C18H15ClFN3O2.C10H19BF3N2O/c28-20-4-6-22(7-5-20)33-26-24(25(30-33)18-2-1-3-18)19(16-23(29-26)27(34)35)17-31-10-8-21(9-11-31)32-12-14-36-15-13-32;1-25-18(24)14-9-13(19)15-16(10-3-2-4-10)22-23(17(15)21-14)12-7-5-11(20)6-8-12;12-11(13,14)9-15-3-5-16(6-4-15)10-1-7-17-8-2-10/h4-7,16,18,21H,1-3,8-15,17H2,(H,34,35);5-10H,2-4H2,1H3;10H,1-9H2/q;;-1
InChIKeyNOHYLWOUYOJBSV-UHFFFAOYSA-N
MW1104.45 g/mol
LogP9.26
Rot. Bonds12

About 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide

3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide (PubChem CID 159837928) has the molecular formula C55H66BClF5N10O6- and a molecular weight of 1104.45 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide
PubChem CID159837928
Molecular FormulaC55H66BClF5N10O6-
Molecular Weight1104.45 g/mol
Exact Mass1103.49
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide
SMILESCOC(=O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.F[B-](F)(F)CN1CCN(C2CCOCC2)CC1.O=C(O)c1cc(CN2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H32FN5O3.C18H15ClFN3O2.C10H19BF3N2O/c28-20-4-6-22(7-5-20)33-26-24(25(30-33)18-2-1-3-18)19(16-23(29-26)27(34)35)17-31-10-8-21(9-11-31)32-12-14-36-15-13-32;1-25-18(24)14-9-13(19)15-16(10-3-2-4-10)22-23(17(15)21-14)12-7-5-11(20)6-8-12;12-11(13,14)9-15-3-5-16(6-4-15)10-1-7-17-8-2-10/h4-7,16,18,21H,1-3,8-15,17H2,(H,34,35);5-10H,2-4H2,1H3;10H,1-9H2/q;;-1
InChIKeyNOHYLWOUYOJBSV-UHFFFAOYSA-N
XLogP9.26
TPSA156.44 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.45
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide (CID 159837928) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide is COC(=O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.F[B-](F)(F)CN1CCN(C2CCOCC2)CC1.O=C(O)c1cc(CN2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide?
The InChIKey is NOHYLWOUYOJBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3.C18H15ClFN3O2.C10H19BF3N2O/c28-20-4-6-22(7-5-20)33-26-24(25(30-33)18-2-1-3-18)19(16-23(29-26)27(34)35)17-31-10-8-21(9-11-31)32-12-14-36-15-13-32;1-25-18(24)14-9-13(19)15-16(10-3-2-4-10)22-23(17(15)21-14)12-7-5-11(20)6-8-12;12-11(13,14)9-15-3-5-16(6-4-15)10-1-7-17-8-2-10/h4-7,16,18,21H,1-3,8-15,17H2,(H,34,35);5-10H,2-4H2,1H3;10H,1-9H2/q;;-1.
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide?
3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide has a molecular weight of 1104.45 g/mol, XLogP of 9.26, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;trifluoro-[[4-(oxan-4-yl)piperazin-1-yl]methyl]boranuide is sourced from PubChem (CID 159837928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).