(2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide

C27H28N6O3 — CID 25144655

IUPAC(2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)[C@H]4CCCN4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C27H28N6O3/c1-33(2)27(35)19-13-16(10-11-21(19)30-26(34)22-8-6-12-28-22)17-14-20-24(31-32-25(20)29-15-17)18-7-4-5-9-23(18)36-3/h4-5,7,9-11,13-15,22,28H,6,8,12H2,1-3H3,(H,30,34)(H,29,31,32)/t22-/m1/s1
InChIKeyHGIXQSCJSZAHCB-JOCHJYFZSA-N
MW484.56 g/mol
LogP3.69
Rot. Bonds6

About (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 25144655) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID25144655
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name(2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)[C@H]4CCCN4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C27H28N6O3/c1-33(2)27(35)19-13-16(10-11-21(19)30-26(34)22-8-6-12-28-22)17-14-20-24(31-32-25(20)29-15-17)18-7-4-5-9-23(18)36-3/h4-5,7,9-11,13-15,22,28H,6,8,12H2,1-3H3,(H,30,34)(H,29,31,32)/t22-/m1/s1
InChIKeyHGIXQSCJSZAHCB-JOCHJYFZSA-N
XLogP3.69
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 25144655) is (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)[C@H]4CCCN4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is HGIXQSCJSZAHCB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-33(2)27(35)19-13-16(10-11-21(19)30-26(34)22-8-6-12-28-22)17-14-20-24(31-32-25(20)29-15-17)18-7-4-5-9-23(18)36-3/h4-5,7,9-11,13-15,22,28H,6,8,12H2,1-3H3,(H,30,34)(H,29,31,32)/t22-/m1/s1.
What are the key properties of (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25144655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).