7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C28H28FN7O2 — CID 137457646

IUPAC7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)O)cnn12
InChIInChI=1S/C28H28FN7O2/c1-33(16-19-6-3-2-4-7-19)25-14-24(32-27-22(28(37)38)15-31-36(25)27)23-18-35(26-21(23)8-5-11-30-26)20-9-12-34(17-20)13-10-29/h2-8,11,14-15,18,20H,9-10,12-13,16-17H2,1H3,(H,37,38)/t20-/m1/s1
InChIKeyZYPLUIQLCJGWFK-HXUWFJFHSA-N
MW513.58 g/mol
LogP4.30
Rot. Bonds8

About 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137457646) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID137457646
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)O)cnn12
InChIInChI=1S/C28H28FN7O2/c1-33(16-19-6-3-2-4-7-19)25-14-24(32-27-22(28(37)38)15-31-36(25)27)23-18-35(26-21(23)8-5-11-30-26)20-9-12-34(17-20)13-10-29/h2-8,11,14-15,18,20H,9-10,12-13,16-17H2,1H3,(H,37,38)/t20-/m1/s1
InChIKeyZYPLUIQLCJGWFK-HXUWFJFHSA-N
XLogP4.30
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 137457646) is 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)O)cnn12.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ZYPLUIQLCJGWFK-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-33(16-19-6-3-2-4-7-19)25-14-24(32-27-22(28(37)38)15-31-36(25)27)23-18-35(26-21(23)8-5-11-30-26)20-9-12-34(17-20)13-10-29/h2-8,11,14-15,18,20H,9-10,12-13,16-17H2,1H3,(H,37,38)/t20-/m1/s1.
What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 513.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137457646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).