piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate

C31H31FN8O3 — CID 118140476

IUPACpiperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(C(=O)OC4CCNCC4)cc3)c2F)C1
InChIInChI=1S/C31H31FN8O3/c32-27-28(20-6-8-21(9-7-20)31(42)43-23-11-14-34-15-12-23)37-29(24-18-35-40-17-2-1-5-25(24)40)38-30(27)36-22-4-3-16-39(19-22)26(41)10-13-33/h1-2,5-9,17-18,22-23,34H,3-4,10-12,14-16,19H2,(H,36,37,38)/t22-/m1/s1
InChIKeyDVVRNJLEYKLLEA-JOCHJYFZSA-N
MW582.64 g/mol
LogP3.82
Rot. Bonds7

About piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate

piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate (PubChem CID 118140476) has the molecular formula C31H31FN8O3 and a molecular weight of 582.64 g/mol. Its IUPAC name is piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namepiperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate
PubChem CID118140476
Molecular FormulaC31H31FN8O3
Molecular Weight582.64 g/mol
Exact Mass582.25
IUPAC Namepiperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(C(=O)OC4CCNCC4)cc3)c2F)C1
InChIInChI=1S/C31H31FN8O3/c32-27-28(20-6-8-21(9-7-20)31(42)43-23-11-14-34-15-12-23)37-29(24-18-35-40-17-2-1-5-25(24)40)38-30(27)36-22-4-3-16-39(19-22)26(41)10-13-33/h1-2,5-9,17-18,22-23,34H,3-4,10-12,14-16,19H2,(H,36,37,38)/t22-/m1/s1
InChIKeyDVVRNJLEYKLLEA-JOCHJYFZSA-N
XLogP3.82
TPSA137.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate?
The IUPAC name of piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate (CID 118140476) is piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate.
What is the SMILES notation for piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate?
The canonical SMILES for piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(C(=O)OC4CCNCC4)cc3)c2F)C1.
What is the InChIKey of piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate?
The InChIKey is DVVRNJLEYKLLEA-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H31FN8O3/c32-27-28(20-6-8-21(9-7-20)31(42)43-23-11-14-34-15-12-23)37-29(24-18-35-40-17-2-1-5-25(24)40)38-30(27)36-22-4-3-16-39(19-22)26(41)10-13-33/h1-2,5-9,17-18,22-23,34H,3-4,10-12,14-16,19H2,(H,36,37,38)/t22-/m1/s1.
What are the key properties of piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate?
piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate has a molecular weight of 582.64 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 118140476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).