4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

C22H27N7O4 — CID 118386420

IUPAC4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)O)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H27N7O4/c1-13(14-7-20(30)23-9-14)33-21-17-12-27(2)26-19(17)8-18(25-21)15-10-24-29(11-15)16-3-5-28(6-4-16)22(31)32/h8,10-14,16H,3-7,9H2,1-2H3,(H,23,30)(H,31,32)/t13-,14-/m1/s1
InChIKeyHFQJYURDEVZAIJ-ZIAGYGMSSA-N
MW453.50 g/mol
LogP2.05
Rot. Bonds5

About 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 118386420) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID118386420
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)O)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H27N7O4/c1-13(14-7-20(30)23-9-14)33-21-17-12-27(2)26-19(17)8-18(25-21)15-10-24-29(11-15)16-3-5-28(6-4-16)22(31)32/h8,10-14,16H,3-7,9H2,1-2H3,(H,23,30)(H,31,32)/t13-,14-/m1/s1
InChIKeyHFQJYURDEVZAIJ-ZIAGYGMSSA-N
XLogP2.05
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 118386420) is 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is C[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)O)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is HFQJYURDEVZAIJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-13(14-7-20(30)23-9-14)33-21-17-12-27(2)26-19(17)8-18(25-21)15-10-24-29(11-15)16-3-5-28(6-4-16)22(31)32/h8,10-14,16H,3-7,9H2,1-2H3,(H,23,30)(H,31,32)/t13-,14-/m1/s1.
What are the key properties of 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118386420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).