tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate

C47H57FN8O5 — CID 68639981

IUPACtert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CC4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)n1
InChIInChI=1S/C47H57FN8O5/c1-6-39-36(42(52-34-18-22-60-23-19-34)37-29-51-56(7-2)43(37)54-39)28-50-45(58)41-13-9-12-40(53-41)44(57)49-27-32-14-15-38(48)35(26-32)33-11-8-10-31(25-33)24-30-16-20-55(21-17-30)46(59)61-47(3,4)5/h8-15,25-26,29-30,34H,6-7,16-24,27-28H2,1-5H3,(H,49,57)(H,50,58)(H,52,54)
InChIKeyXOEPBOYWBRCAFV-UHFFFAOYSA-N
MW833.02 g/mol
LogP7.86
Rot. Bonds13

About tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate (PubChem CID 68639981) has the molecular formula C47H57FN8O5 and a molecular weight of 833.02 g/mol. Its IUPAC name is tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate
PubChem CID68639981
Molecular FormulaC47H57FN8O5
Molecular Weight833.02 g/mol
Exact Mass832.44
IUPAC Nametert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CC4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)n1
InChIInChI=1S/C47H57FN8O5/c1-6-39-36(42(52-34-18-22-60-23-19-34)37-29-51-56(7-2)43(37)54-39)28-50-45(58)41-13-9-12-40(53-41)44(57)49-27-32-14-15-38(48)35(26-32)33-11-8-10-31(25-33)24-30-16-20-55(21-17-30)46(59)61-47(3,4)5/h8-15,25-26,29-30,34H,6-7,16-24,27-28H2,1-5H3,(H,49,57)(H,50,58)(H,52,54)
InChIKeyXOEPBOYWBRCAFV-UHFFFAOYSA-N
XLogP7.86
TPSA152.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.02
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate 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 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate (CID 68639981) is tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CC4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)n1.
What is the InChIKey of tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is XOEPBOYWBRCAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57FN8O5/c1-6-39-36(42(52-34-18-22-60-23-19-34)37-29-51-56(7-2)43(37)54-39)28-50-45(58)41-13-9-12-40(53-41)44(57)49-27-32-14-15-38(48)35(26-32)33-11-8-10-31(25-33)24-30-16-20-55(21-17-30)46(59)61-47(3,4)5/h8-15,25-26,29-30,34H,6-7,16-24,27-28H2,1-5H3,(H,49,57)(H,50,58)(H,52,54).
What are the key properties of tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 833.02 g/mol, XLogP of 7.86, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68639981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).