1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid

C22H27N7O3 — CID 155512306

IUPAC1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CC(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)CC1
InChIInChI=1S/C22H27N7O3/c30-19(13-27-7-2-15(3-8-27)22(31)32)28-9-4-17(5-10-28)29-12-16(11-26-29)20-18-1-6-23-21(18)25-14-24-20/h1,6,11-12,14-15,17H,2-5,7-10,13H2,(H,31,32)(H,23,24,25)
InChIKeyGDGOHMXBNYIGAA-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.78
Rot. Bonds5

About 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid

1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 155512306) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid
PubChem CID155512306
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CC(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)CC1
InChIInChI=1S/C22H27N7O3/c30-19(13-27-7-2-15(3-8-27)22(31)32)28-9-4-17(5-10-28)29-12-16(11-26-29)20-18-1-6-23-21(18)25-14-24-20/h1,6,11-12,14-15,17H,2-5,7-10,13H2,(H,31,32)(H,23,24,25)
InChIKeyGDGOHMXBNYIGAA-UHFFFAOYSA-N
XLogP1.78
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid (CID 155512306) is 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CC(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid?
The InChIKey is GDGOHMXBNYIGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c30-19(13-27-7-2-15(3-8-27)22(31)32)28-9-4-17(5-10-28)29-12-16(11-26-29)20-18-1-6-23-21(18)25-14-24-20/h1,6,11-12,14-15,17H,2-5,7-10,13H2,(H,31,32)(H,23,24,25).
What are the key properties of 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid?
1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155512306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).