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-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride

C62H69ClF6N18O8 — CID 172983118

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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride
SMILESC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)CN1C(=O)OCc1ccccc1.Cl.NO.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C31H34F3N9O4.C31H31F3N8O3.ClH.H3NO/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;1-19-11-12-21(17-41(19)30(43)45-18-20-8-4-3-5-9-20)37-29-36-16-23(31(32,33)34)27(39-29)26-22-13-14-24(35-2)38-28(22)42(40-26)25-10-6-7-15-44-25;;1-2/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);3-5,8-9,13-14,16,19,21,25H,6-7,10-12,15,17-18H2,1H3,(H,36,37,39);1H;2H,1H2/t18-,20-,24?;19-,21-,25?;;/m00../s1
InChIKeyJLMIPOIKCKYVRS-ANFKWOOTSA-N
MW1343.79 g/mol
LogP11.82
Rot. Bonds13

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-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride

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-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride (PubChem CID 172983118) has the molecular formula C62H69ClF6N18O8 and a molecular weight of 1343.79 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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride.

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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride
PubChem CID172983118
Molecular FormulaC62H69ClF6N18O8
Molecular Weight1343.79 g/mol
Exact Mass1342.51
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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride
SMILESC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)CN1C(=O)OCc1ccccc1.Cl.NO.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C31H34F3N9O4.C31H31F3N8O3.ClH.H3NO/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;1-19-11-12-21(17-41(19)30(43)45-18-20-8-4-3-5-9-20)37-29-36-16-23(31(32,33)34)27(39-29)26-22-13-14-24(35-2)38-28(22)42(40-26)25-10-6-7-15-44-25;;1-2/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);3-5,8-9,13-14,16,19,21,25H,6-7,10-12,15,17-18H2,1H3,(H,36,37,39);1H;2H,1H2/t18-,20-,24?;19-,21-,25?;;/m00../s1
InChIKeyJLMIPOIKCKYVRS-ANFKWOOTSA-N
XLogP11.82
TPSA323.80 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001343.79
LogP ≤ 511.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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'}

Analyze 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-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride with MolForge

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Related Compounds

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US10640495, Example I-371
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CID 68942147
benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
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benzyl (2S,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
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(3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 139330764

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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride?
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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride (CID 172983118) 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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride.
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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride?
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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride 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.Cl.NO.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride?
The InChIKey is JLMIPOIKCKYVRS-ANFKWOOTSA-N. The full InChI is InChI=1S/C31H34F3N9O4.C31H31F3N8O3.ClH.H3NO/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;1-19-11-12-21(17-41(19)30(43)45-18-20-8-4-3-5-9-20)37-29-36-16-23(31(32,33)34)27(39-29)26-22-13-14-24(35-2)38-28(22)42(40-26)25-10-6-7-15-44-25;;1-2/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);3-5,8-9,13-14,16,19,21,25H,6-7,10-12,15,17-18H2,1H3,(H,36,37,39);1H;2H,1H2/t18-,20-,24?;19-,21-,25?;;/m00../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-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride?
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-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride has a molecular weight of 1343.79 g/mol, XLogP of 11.82, 13 rotatable bonds, 6 hydrogen bond donors, and 22 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;benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;hydroxylamine;hydrochloride is sourced from PubChem (CID 172983118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).