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

C37H43FN10O3 — CID 118140421

IUPACbenzyl 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
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)c2F)C1
InChIInChI=1S/C37H43FN10O3/c38-33-35(41-29-9-6-15-47(25-29)32(49)11-14-39)42-34(30-23-40-48-16-5-4-10-31(30)48)43-36(33)45-17-12-27(13-18-45)24-44-19-21-46(22-20-44)37(50)51-26-28-7-2-1-3-8-28/h1-5,7-8,10,16,23,27,29H,6,9,11-13,15,17-22,24-26H2,(H,41,42,43)/t29-/m1/s1
InChIKeyYHLGMJNNULKTAT-GDLZYMKVSA-N
MW694.82 g/mol
LogP4.42
Rot. Bonds9

About 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

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 (PubChem CID 118140421) has the molecular formula C37H43FN10O3 and a molecular weight of 694.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID118140421
Molecular FormulaC37H43FN10O3
Molecular Weight694.82 g/mol
Exact Mass694.35
IUPAC Namebenzyl 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
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)c2F)C1
InChIInChI=1S/C37H43FN10O3/c38-33-35(41-29-9-6-15-47(25-29)32(49)11-14-39)42-34(30-23-40-48-16-5-4-10-31(30)48)43-36(33)45-17-12-27(13-18-45)24-44-19-21-46(22-20-44)37(50)51-26-28-7-2-1-3-8-28/h1-5,7-8,10,16,23,27,29H,6,9,11-13,15,17-22,24-26H2,(H,41,42,43)/t29-/m1/s1
InChIKeyYHLGMJNNULKTAT-GDLZYMKVSA-N
XLogP4.42
TPSA135.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 118140421) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)c2F)C1.
What is the InChIKey of 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?
The InChIKey is YHLGMJNNULKTAT-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H43FN10O3/c38-33-35(41-29-9-6-15-47(25-29)32(49)11-14-39)42-34(30-23-40-48-16-5-4-10-31(30)48)43-36(33)45-17-12-27(13-18-45)24-44-19-21-46(22-20-44)37(50)51-26-28-7-2-1-3-8-28/h1-5,7-8,10,16,23,27,29H,6,9,11-13,15,17-22,24-26H2,(H,41,42,43)/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 694.82 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118140421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).