tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C32H32F3N7O4 — CID 162491484

IUPACtert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1
InChIInChI=1S/C32H32F3N7O4/c1-18-24(17-45-40-18)26-11-10-22-23(16-42(28(22)38-26)20-8-6-5-7-9-20)27-25(32(33,34)35)13-36-29(39-27)37-19-12-21(43)15-41(14-19)30(44)46-31(2,3)4/h5-11,13,16-17,19,21,43H,12,14-15H2,1-4H3,(H,36,37,39)/t19-,21+/m0/s1
InChIKeyUJGJCEVNEVXPJO-PZJWPPBQSA-N
MW635.65 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 162491484) has the molecular formula C32H32F3N7O4 and a molecular weight of 635.65 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID162491484
Molecular FormulaC32H32F3N7O4
Molecular Weight635.65 g/mol
Exact Mass635.25
IUPAC Nametert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1
InChIInChI=1S/C32H32F3N7O4/c1-18-24(17-45-40-18)26-11-10-22-23(16-42(28(22)38-26)20-8-6-5-7-9-20)27-25(32(33,34)35)13-36-29(39-27)37-19-12-21(43)15-41(14-19)30(44)46-31(2,3)4/h5-11,13,16-17,19,21,43H,12,14-15H2,1-4H3,(H,36,37,39)/t19-,21+/m0/s1
InChIKeyUJGJCEVNEVXPJO-PZJWPPBQSA-N
XLogP6.25
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.65
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
methyl (2S)-2-[[2-[2,6-difluoro-4-(1,2-oxazol-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626375
N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
CID 117077662
[2-(4-Fluorophenyl)-3-[2-[(5-phenyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824562
6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethylisoxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-methyl-pyridine-3-carboxamide
CID 90425704
N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethylisoxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 118059837
3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol
CID 123741122
2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol
CID 130319933
2-[8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol
CID 130320013
(5Z,6E)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-4-(6-fluoroquinolin-4-yl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-5-(2-methoxypropylidene)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 132124490
(5Z,6E)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-4-(6-fluoroquinolin-4-yl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-5-(2-methoxyprop-2-enylidene)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 132124491
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 139330681

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 162491484) is tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1.
What is the InChIKey of tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is UJGJCEVNEVXPJO-PZJWPPBQSA-N. The full InChI is InChI=1S/C32H32F3N7O4/c1-18-24(17-45-40-18)26-11-10-22-23(16-42(28(22)38-26)20-8-6-5-7-9-20)27-25(32(33,34)35)13-36-29(39-27)37-19-12-21(43)15-41(14-19)30(44)46-31(2,3)4/h5-11,13,16-17,19,21,43H,12,14-15H2,1-4H3,(H,36,37,39)/t19-,21+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 635.65 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-hydroxy-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162491484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).