tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C32H34ClF3N6O4 — CID 168865734

IUPACtert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2nc(N[C@H]3CCC(C)(C)N(C(=O)OCc4ccccc4)C3)ncc2C(F)(F)F)c2ccc(Cl)nc21
InChIInChI=1S/C32H34ClF3N6O4/c1-30(2,3)46-28(43)41-17-22(21-11-12-24(33)39-26(21)41)25-23(32(34,35)36)15-37-27(40-25)38-20-13-14-31(4,5)42(16-20)29(44)45-18-19-9-7-6-8-10-19/h6-12,15,17,20H,13-14,16,18H2,1-5H3,(H,37,38,40)/t20-/m0/s1
InChIKeyCIOHTPPQFUHOLL-FQEVSTJZSA-N
MW659.11 g/mol
LogP7.94
Rot. Bonds5

About tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 168865734) has the molecular formula C32H34ClF3N6O4 and a molecular weight of 659.11 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID168865734
Molecular FormulaC32H34ClF3N6O4
Molecular Weight659.11 g/mol
Exact Mass658.23
IUPAC Nametert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2nc(N[C@H]3CCC(C)(C)N(C(=O)OCc4ccccc4)C3)ncc2C(F)(F)F)c2ccc(Cl)nc21
InChIInChI=1S/C32H34ClF3N6O4/c1-30(2,3)46-28(43)41-17-22(21-11-12-24(33)39-26(21)41)25-23(32(34,35)36)15-37-27(40-25)38-20-13-14-31(4,5)42(16-20)29(44)45-18-19-9-7-6-8-10-19/h6-12,15,17,20H,13-14,16,18H2,1-5H3,(H,37,38,40)/t20-/m0/s1
InChIKeyCIOHTPPQFUHOLL-FQEVSTJZSA-N
XLogP7.94
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.11
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-{6-(5-Chloropyridin-3-yl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,2,4-oxadiazol-5(4h)-one (enantiomer 2)
CID 134819710
3-[4-(5-Chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684196
US9650358, Example 87
CID 90413428
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethyl-piperazine-1-carboxamide
CID 73389371
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethyl-piperazine-1-carboxamide
CID 89993926
tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
CID 146161938
benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 25020091
benzyl N-[2-[[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoyl]amino]ethyl]carbamate
CID 57597845
benzyl (3S,4R)-4-fluoro-3-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 58303320
Benzyl 4,4-difluoro-3-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 58303338
rel-Phenylmethyl (3R,4R)-4-fluoro-3-[(6-imidazo[1,2-a]pyridin-3-yl-2-pyrazinyl)amino]-1-piperidinecarboxylate
CID 58303466
(R)-tert-butyl 3-((6-(2-chlorophenyl)-2-(3,4-difluorobenzylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl)piperidine-1-carboxylate
CID 58423698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 168865734) is tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2nc(N[C@H]3CCC(C)(C)N(C(=O)OCc4ccccc4)C3)ncc2C(F)(F)F)c2ccc(Cl)nc21.
What is the InChIKey of tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is CIOHTPPQFUHOLL-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H34ClF3N6O4/c1-30(2,3)46-28(43)41-17-22(21-11-12-24(33)39-26(21)41)25-23(32(34,35)36)15-37-27(40-25)38-20-13-14-31(4,5)42(16-20)29(44)45-18-19-9-7-6-8-10-19/h6-12,15,17,20H,13-14,16,18H2,1-5H3,(H,37,38,40)/t20-/m0/s1.
What are the key properties of tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 659.11 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 168865734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).