N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide

C25H27N7O6S — CID 18436791

IUPACN-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide
SMILESO=C(Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1-c1[nH]nc2ncccc12)NCCN1CCOCC1
InChIInChI=1S/C25H27N7O6S/c33-23(26-8-9-30-10-12-38-13-11-30)16-31-15-20(14-22(31)24-21-2-1-7-27-25(21)29-28-24)39(36,37)17-18-3-5-19(6-4-18)32(34)35/h1-7,14-15H,8-13,16-17H2,(H,26,33)(H,27,28,29)
InChIKeyZTAZHBALAIXJNY-UHFFFAOYSA-N
MW553.60 g/mol
LogP1.76
Rot. Bonds10

About N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide

N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide (PubChem CID 18436791) has the molecular formula C25H27N7O6S and a molecular weight of 553.60 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide
PubChem CID18436791
Molecular FormulaC25H27N7O6S
Molecular Weight553.60 g/mol
Exact Mass553.17
IUPAC NameN-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide
SMILESO=C(Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1-c1[nH]nc2ncccc12)NCCN1CCOCC1
InChIInChI=1S/C25H27N7O6S/c33-23(26-8-9-30-10-12-38-13-11-30)16-31-15-20(14-22(31)24-21-2-1-7-27-25(21)29-28-24)39(36,37)17-18-3-5-19(6-4-18)32(34)35/h1-7,14-15H,8-13,16-17H2,(H,26,33)(H,27,28,29)
InChIKeyZTAZHBALAIXJNY-UHFFFAOYSA-N
XLogP1.76
TPSA165.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide (CID 18436791) is N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide is O=C(Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1-c1[nH]nc2ncccc12)NCCN1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide?
The InChIKey is ZTAZHBALAIXJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O6S/c33-23(26-8-9-30-10-12-38-13-11-30)16-31-15-20(14-22(31)24-21-2-1-7-27-25(21)29-28-24)39(36,37)17-18-3-5-19(6-4-18)32(34)35/h1-7,14-15H,8-13,16-17H2,(H,26,33)(H,27,28,29).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide?
N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide has a molecular weight of 553.60 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]acetamide is sourced from PubChem (CID 18436791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).