2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide

C22H22Cl2N6O2 — CID 15950835

IUPAC2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide
SMILESCCn1nccc1NC(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C22H22Cl2N6O2/c1-3-30-18(6-7-26-30)28-19(31)11-29-10-17-21(22(29)32)20(15(9-25)12(2)27-17)14-5-4-13(23)8-16(14)24/h4-8H,3,9-11,25H2,1-2H3,(H,28,31)
InChIKeyRXXWCYFNECEKKF-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.63
Rot. Bonds6

About 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide

2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide (PubChem CID 15950835) has the molecular formula C22H22Cl2N6O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide
PubChem CID15950835
Molecular FormulaC22H22Cl2N6O2
Molecular Weight473.36 g/mol
Exact Mass472.12
IUPAC Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide
SMILESCCn1nccc1NC(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C22H22Cl2N6O2/c1-3-30-18(6-7-26-30)28-19(31)11-29-10-17-21(22(29)32)20(15(9-25)12(2)27-17)14-5-4-13(23)8-16(14)24/h4-8H,3,9-11,25H2,1-2H3,(H,28,31)
InChIKeyRXXWCYFNECEKKF-UHFFFAOYSA-N
XLogP3.63
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide (CID 15950835) is 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide is CCn1nccc1NC(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O.
What is the InChIKey of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide?
The InChIKey is RXXWCYFNECEKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O2/c1-3-30-18(6-7-26-30)28-19(31)11-29-10-17-21(22(29)32)20(15(9-25)12(2)27-17)14-5-4-13(23)8-16(14)24/h4-8H,3,9-11,25H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide?
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide has a molecular weight of 473.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide is sourced from PubChem (CID 15950835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).