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

C31H31F3N8O3 — CID 162491524

IUPACbenzyl (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
SMILES[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/C31H31F3N8O3/c1-19-11-12-21(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/h3-5,8-9,13-14,16,19,21,25H,6-7,10-12,15,17-18H2,1H3,(H,36,37,39)/t19-,21-,25?/m0/s1
InChIKeyFVAKJAWACKMSFN-BODDRMQBSA-N
MW620.64 g/mol
LogP6.76
Rot. Bonds6

About 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

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 (PubChem CID 162491524) has the molecular formula C31H31F3N8O3 and a molecular weight of 620.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID162491524
Molecular FormulaC31H31F3N8O3
Molecular Weight620.64 g/mol
Exact Mass620.25
IUPAC Namebenzyl (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
SMILES[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/C31H31F3N8O3/c1-19-11-12-21(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/h3-5,8-9,13-14,16,19,21,25H,6-7,10-12,15,17-18H2,1H3,(H,36,37,39)/t19-,21-,25?/m0/s1
InChIKeyFVAKJAWACKMSFN-BODDRMQBSA-N
XLogP6.76
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-(4-(4-(3,6-dihydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 44138092
2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-(1-pyridin-3-ylethyl)acetamide
CID 67209575
pyridin-3-ylmethyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70654418
pyridin-3-ylmethyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70661438
2-[1-methyl-3-pyridin-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-[(1S)-1-phenylethyl]acetamide
CID 70818984
US10759793, Example 19
CID 124125730
US10759793, Example 89
CID 124125756
benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
CID 162673286
2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-(1-pyridin-2-ylethyl)acetamide
CID 67209426
US9999619, Example 389
CID 53379453
US9999619, Example 393
CID 53379455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 162491524) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [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-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is FVAKJAWACKMSFN-BODDRMQBSA-N. The full InChI is InChI=1S/C31H31F3N8O3/c1-19-11-12-21(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/h3-5,8-9,13-14,16,19,21,25H,6-7,10-12,15,17-18H2,1H3,(H,36,37,39)/t19-,21-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 620.64 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162491524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).