4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid

C31H32FN9O4 — CID 118140351

IUPAC4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(CN4CCN(C(=O)O)CC4)c(O)c3)c2F)C1
InChIInChI=1S/C31H32FN9O4/c32-27-28(20-6-7-21(25(42)16-20)18-38-12-14-39(15-13-38)31(44)45)36-29(23-17-34-41-11-2-1-5-24(23)41)37-30(27)35-22-4-3-10-40(19-22)26(43)8-9-33/h1-2,5-7,11,16-17,22,42H,3-4,8,10,12-15,18-19H2,(H,44,45)(H,35,36,37)/t22-/m1/s1
InChIKeyCYOPAJPKXXODNL-JOCHJYFZSA-N
MW613.65 g/mol
LogP3.42
Rot. Bonds7

About 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 118140351) has the molecular formula C31H32FN9O4 and a molecular weight of 613.65 g/mol. Its IUPAC name is 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid
PubChem CID118140351
Molecular FormulaC31H32FN9O4
Molecular Weight613.65 g/mol
Exact Mass613.26
IUPAC Name4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(CN4CCN(C(=O)O)CC4)c(O)c3)c2F)C1
InChIInChI=1S/C31H32FN9O4/c32-27-28(20-6-7-21(25(42)16-20)18-38-12-14-39(15-13-38)31(44)45)36-29(23-17-34-41-11-2-1-5-24(23)41)37-30(27)35-22-4-3-10-40(19-22)26(43)8-9-33/h1-2,5-7,11,16-17,22,42H,3-4,8,10,12-15,18-19H2,(H,44,45)(H,35,36,37)/t22-/m1/s1
InChIKeyCYOPAJPKXXODNL-JOCHJYFZSA-N
XLogP3.42
TPSA163.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.65
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid (CID 118140351) is 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(CN4CCN(C(=O)O)CC4)c(O)c3)c2F)C1.
What is the InChIKey of 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is CYOPAJPKXXODNL-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H32FN9O4/c32-27-28(20-6-7-21(25(42)16-20)18-38-12-14-39(15-13-38)31(44)45)36-29(23-17-34-41-11-2-1-5-24(23)41)37-30(27)35-22-4-3-10-40(19-22)26(43)8-9-33/h1-2,5-7,11,16-17,22,42H,3-4,8,10,12-15,18-19H2,(H,44,45)(H,35,36,37)/t22-/m1/s1.
What are the key properties of 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 613.65 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118140351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).