tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid

C44H50BClF6N12O6 — CID 163546986

IUPACtert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(B(O)O)ccc34)n2)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(Cl)ccc34)n2)C1
InChIInChI=1S/C22H26BF3N6O4.C22H24ClF3N6O2/c1-21(2,3)36-20(33)32-8-4-5-12(11-32)29-19-28-10-15(22(24,25)26)17(31-19)14-9-27-18-13(14)6-7-16(30-18)23(34)35;1-21(2,3)34-20(33)32-8-4-5-12(11-32)29-19-28-10-15(22(24,25)26)17(31-19)14-9-27-18-13(14)6-7-16(23)30-18/h6-7,9-10,12,34-35H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31);6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31)/t2*12-/m00/s1
InChIKeyFFWBZDCXSHVHGX-ILSZIBLNSA-N
MW1003.21 g/mol
LogP8.03
Rot. Bonds7

About tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid

tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid (PubChem CID 163546986) has the molecular formula C44H50BClF6N12O6 and a molecular weight of 1003.21 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid
PubChem CID163546986
Molecular FormulaC44H50BClF6N12O6
Molecular Weight1003.21 g/mol
Exact Mass1002.37
IUPAC Nametert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(B(O)O)ccc34)n2)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(Cl)ccc34)n2)C1
InChIInChI=1S/C22H26BF3N6O4.C22H24ClF3N6O2/c1-21(2,3)36-20(33)32-8-4-5-12(11-32)29-19-28-10-15(22(24,25)26)17(31-19)14-9-27-18-13(14)6-7-16(30-18)23(34)35;1-21(2,3)34-20(33)32-8-4-5-12(11-32)29-19-28-10-15(22(24,25)26)17(31-19)14-9-27-18-13(14)6-7-16(23)30-18/h6-7,9-10,12,34-35H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31);6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31)/t2*12-/m00/s1
InChIKeyFFWBZDCXSHVHGX-ILSZIBLNSA-N
XLogP8.03
TPSA232.52 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001003.21
LogP ≤ 58.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90412827
tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166630460
tert-butyl 4-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166634959
US10421765, Example 25
CID 137366264
US10421765, Example 10
CID 137366305
US10421765, Example 31
CID 137366471
4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 90114871
N-[(5-chloro-2-pyridyl)methyl]-4-[6-(3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114902
tert-butyl 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 57597684
tert-butyl 2-((2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)methyl)-4,4-difluoropiperidine-1-carboxylate
CID 67285135
tert-butyl 4-[4-[6-chloro-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 69175635
1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 87999919

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid?
The IUPAC name of tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid (CID 163546986) is tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid?
The canonical SMILES for tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(B(O)O)ccc34)n2)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(Cl)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid?
The InChIKey is FFWBZDCXSHVHGX-ILSZIBLNSA-N. The full InChI is InChI=1S/C22H26BF3N6O4.C22H24ClF3N6O2/c1-21(2,3)36-20(33)32-8-4-5-12(11-32)29-19-28-10-15(22(24,25)26)17(31-19)14-9-27-18-13(14)6-7-16(30-18)23(34)35;1-21(2,3)34-20(33)32-8-4-5-12(11-32)29-19-28-10-15(22(24,25)26)17(31-19)14-9-27-18-13(14)6-7-16(23)30-18/h6-7,9-10,12,34-35H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31);6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,27,30)(H,28,29,31)/t2*12-/m00/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid?
tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid has a molecular weight of 1003.21 g/mol, XLogP of 8.03, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid is sourced from PubChem (CID 163546986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).