tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C44H50F6N12O5 — CID 163607248

IUPACtert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ncccc34)n2)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cnc4n(O)cccc3-4)n2)C1
InChIInChI=1S/C22H25F3N6O3.C22H25F3N6O2/c1-21(2,3)34-20(32)30-8-4-6-13(12-30)28-19-27-11-16(22(23,24)25)17(29-19)15-10-26-18-14(15)7-5-9-31(18)33;1-21(2,3)33-20(32)31-9-5-6-13(12-31)29-19-28-11-16(22(23,24)25)17(30-19)15-10-27-18-14(15)7-4-8-26-18/h5,7,9-11,13,33H,4,6,8,12H2,1-3H3,(H,27,28,29);4,7-8,10-11,13H,5-6,9,12H2,1-3H3,(H,26,27)(H,28,29,30)/t2*13-/m00/s1
InChIKeyTVZFBMVNWOMAFC-CHNGVTQJSA-N
MW940.95 g/mol
LogP9.36
Rot. Bonds6

About tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 163607248) has the molecular formula C44H50F6N12O5 and a molecular weight of 940.95 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID163607248
Molecular FormulaC44H50F6N12O5
Molecular Weight940.95 g/mol
Exact Mass940.39
IUPAC Nametert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ncccc34)n2)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cnc4n(O)cccc3-4)n2)C1
InChIInChI=1S/C22H25F3N6O3.C22H25F3N6O2/c1-21(2,3)34-20(32)30-8-4-6-13(12-30)28-19-27-11-16(22(23,24)25)17(29-19)15-10-26-18-14(15)7-5-9-31(18)33;1-21(2,3)33-20(32)31-9-5-6-13(12-31)29-19-28-11-16(22(23,24)25)17(30-19)15-10-27-18-14(15)7-4-8-26-18/h5,7,9-11,13,33H,4,6,8,12H2,1-3H3,(H,27,28,29);4,7-8,10-11,13H,5-6,9,12H2,1-3H3,(H,26,27)(H,28,29,30)/t2*13-/m00/s1
InChIKeyTVZFBMVNWOMAFC-CHNGVTQJSA-N
XLogP9.36
TPSA201.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.95
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

(4S)-3-[2-[[(1R)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 155513757
tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate
CID 138500169
Tert-butyl 4-[6-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166626185
Tert-butyl 4-[[6-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166626771
Tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166629936
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
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-[6-(4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114233
N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114405
(2R)-N-[(4-fluorophenyl)methyl]-2-methyl-4-[6-(4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114689
(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-[6-(4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114794
N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90115004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 163607248) is tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ncccc34)n2)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cnc4n(O)cccc3-4)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is TVZFBMVNWOMAFC-CHNGVTQJSA-N. The full InChI is InChI=1S/C22H25F3N6O3.C22H25F3N6O2/c1-21(2,3)34-20(32)30-8-4-6-13(12-30)28-19-27-11-16(22(23,24)25)17(29-19)15-10-26-18-14(15)7-5-9-31(18)33;1-21(2,3)33-20(32)31-9-5-6-13(12-31)29-19-28-11-16(22(23,24)25)17(30-19)15-10-27-18-14(15)7-4-8-26-18/h5,7,9-11,13,33H,4,6,8,12H2,1-3H3,(H,27,28,29);4,7-8,10-11,13H,5-6,9,12H2,1-3H3,(H,26,27)(H,28,29,30)/t2*13-/m00/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 940.95 g/mol, XLogP of 9.36, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163607248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).