3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide

C22H20Cl2N4O4 — CID 86720638

IUPAC3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(Cl)c(C(=O)c2c[nH]c3c(NC(=O)C4CC4)nccc23)c(Cl)c1
InChIInChI=1S/C22H20Cl2N4O4/c1-32-7-6-26-21(30)12-8-15(23)17(16(24)9-12)19(29)14-10-27-18-13(14)4-5-25-20(18)28-22(31)11-2-3-11/h4-5,8-11,27H,2-3,6-7H2,1H3,(H,26,30)(H,25,28,31)
InChIKeyWPWBBUDWDGEVKY-UHFFFAOYSA-N
MW475.33 g/mol
LogP3.83
Rot. Bonds8

About 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide

3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide (PubChem CID 86720638) has the molecular formula C22H20Cl2N4O4 and a molecular weight of 475.33 g/mol. Its IUPAC name is 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide
PubChem CID86720638
Molecular FormulaC22H20Cl2N4O4
Molecular Weight475.33 g/mol
Exact Mass474.09
IUPAC Name3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(Cl)c(C(=O)c2c[nH]c3c(NC(=O)C4CC4)nccc23)c(Cl)c1
InChIInChI=1S/C22H20Cl2N4O4/c1-32-7-6-26-21(30)12-8-15(23)17(16(24)9-12)19(29)14-10-27-18-13(14)4-5-25-20(18)28-22(31)11-2-3-11/h4-5,8-11,27H,2-3,6-7H2,1H3,(H,26,30)(H,25,28,31)
InChIKeyWPWBBUDWDGEVKY-UHFFFAOYSA-N
XLogP3.83
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide (CID 86720638) is 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cc(Cl)c(C(=O)c2c[nH]c3c(NC(=O)C4CC4)nccc23)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is WPWBBUDWDGEVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4/c1-32-7-6-26-21(30)12-8-15(23)17(16(24)9-12)19(29)14-10-27-18-13(14)4-5-25-20(18)28-22(31)11-2-3-11/h4-5,8-11,27H,2-3,6-7H2,1H3,(H,26,30)(H,25,28,31).
What are the key properties of 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide?
3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 475.33 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-3-carbonyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 86720638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).