benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate

C31H34F3N9O4 — CID 162491552

IUPACbenzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H34F3N9O4/c1-18-10-11-20(16-42(18)30(44)47-17-19-7-3-2-4-8-19)37-29-36-15-22(31(32,33)34)26(39-29)25-21-12-13-23(27(35)41-45)38-28(21)43(40-25)24-9-5-6-14-46-24/h2-4,7-8,12-13,15,18,20,24,45H,5-6,9-11,14,16-17H2,1H3,(H2,35,41)(H,36,37,39)/t18-,20-,24?/m0/s1
InChIKeyMAXNAIOGIRSUEU-BXTYEUQZSA-N
MW653.67 g/mol
LogP5.30
Rot. Bonds7

About benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate

benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 162491552) has the molecular formula C31H34F3N9O4 and a molecular weight of 653.67 g/mol. Its IUPAC name is benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID162491552
Molecular FormulaC31H34F3N9O4
Molecular Weight653.67 g/mol
Exact Mass653.27
IUPAC Namebenzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H34F3N9O4/c1-18-10-11-20(16-42(18)30(44)47-17-19-7-3-2-4-8-19)37-29-36-15-22(31(32,33)34)26(39-29)25-21-12-13-23(27(35)41-45)38-28(21)43(40-25)24-9-5-6-14-46-24/h2-4,7-8,12-13,15,18,20,24,45H,5-6,9-11,14,16-17H2,1H3,(H2,35,41)(H,36,37,39)/t18-,20-,24?/m0/s1
InChIKeyMAXNAIOGIRSUEU-BXTYEUQZSA-N
XLogP5.30
TPSA165.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide)
CID 172942347
tert-butyl (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139339147
benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491500
4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole;benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 163685954
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
(2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
CID 139331214
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-N-(4-methylcyclohexyl)pyrimidin-2-amine
CID 163844753
methyl 4-methoxy-2-[(6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-3-carboxylate
CID 123962834
(2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 172773970
(2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid
CID 139330958

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (CID 162491552) is benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is C[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is MAXNAIOGIRSUEU-BXTYEUQZSA-N. The full InChI is InChI=1S/C31H34F3N9O4/c1-18-10-11-20(16-42(18)30(44)47-17-19-7-3-2-4-8-19)37-29-36-15-22(31(32,33)34)26(39-29)25-21-12-13-23(27(35)41-45)38-28(21)43(40-25)24-9-5-6-14-46-24/h2-4,7-8,12-13,15,18,20,24,45H,5-6,9-11,14,16-17H2,1H3,(H2,35,41)(H,36,37,39)/t18-,20-,24?/m0/s1.
What are the key properties of benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 653.67 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 162491552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).