(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C29H33FN8O3 — CID 118140531

IUPAC(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)O)C4)c3F)CC2)cc1
InChIInChI=1S/C29H33FN8O3/c1-41-22-9-7-20(8-10-22)18-35-13-15-36(16-14-35)28-25(30)27(32-21-5-4-11-37(19-21)29(39)40)33-26(34-28)23-17-31-38-12-3-2-6-24(23)38/h2-3,6-10,12,17,21H,4-5,11,13-16,18-19H2,1H3,(H,39,40)(H,32,33,34)/t21-/m1/s1
InChIKeyJEJYJQCVGQDXHJ-OAQYLSRUSA-N
MW560.63 g/mol
LogP3.82
Rot. Bonds7

About (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118140531) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID118140531
Molecular FormulaC29H33FN8O3
Molecular Weight560.63 g/mol
Exact Mass560.27
IUPAC Name(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)O)C4)c3F)CC2)cc1
InChIInChI=1S/C29H33FN8O3/c1-41-22-9-7-20(8-10-22)18-35-13-15-36(16-14-35)28-25(30)27(32-21-5-4-11-37(19-21)29(39)40)33-26(34-28)23-17-31-38-12-3-2-6-24(23)38/h2-3,6-10,12,17,21H,4-5,11,13-16,18-19H2,1H3,(H,39,40)(H,32,33,34)/t21-/m1/s1
InChIKeyJEJYJQCVGQDXHJ-OAQYLSRUSA-N
XLogP3.82
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 118140531) is (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid is COc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)O)C4)c3F)CC2)cc1.
What is the InChIKey of (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is JEJYJQCVGQDXHJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-41-22-9-7-20(8-10-22)18-35-13-15-36(16-14-35)28-25(30)27(32-21-5-4-11-37(19-21)29(39)40)33-26(34-28)23-17-31-38-12-3-2-6-24(23)38/h2-3,6-10,12,17,21H,4-5,11,13-16,18-19H2,1H3,(H,39,40)(H,32,33,34)/t21-/m1/s1.
What are the key properties of (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 560.63 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118140531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).