N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide

C22H20ClFN4O4 — CID 130325092

IUPACN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide
SMILESO=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(O)cc12
InChIInChI=1S/C22H20ClFN4O4/c23-17-3-1-2-13(22(17)24)9-25-20(31)10-27(14-4-5-14)21(32)11-28-19-7-6-15(30)8-16(19)18(12-29)26-28/h1-3,6-8,12,14,30H,4-5,9-11H2,(H,25,31)
InChIKeyJCCKQQPQDXWKJI-UHFFFAOYSA-N
MW458.88 g/mol
LogP2.65
Rot. Bonds8

About N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide

N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide (PubChem CID 130325092) has the molecular formula C22H20ClFN4O4 and a molecular weight of 458.88 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide
PubChem CID130325092
Molecular FormulaC22H20ClFN4O4
Molecular Weight458.88 g/mol
Exact Mass458.12
IUPAC NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide
SMILESO=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(O)cc12
InChIInChI=1S/C22H20ClFN4O4/c23-17-3-1-2-13(22(17)24)9-25-20(31)10-27(14-4-5-14)21(32)11-28-19-7-6-15(30)8-16(19)18(12-29)26-28/h1-3,6-8,12,14,30H,4-5,9-11H2,(H,25,31)
InChIKeyJCCKQQPQDXWKJI-UHFFFAOYSA-N
XLogP2.65
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide?
The IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide (CID 130325092) is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide?
The canonical SMILES for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide is O=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(O)cc12.
What is the InChIKey of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide?
The InChIKey is JCCKQQPQDXWKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4/c23-17-3-1-2-13(22(17)24)9-25-20(31)10-27(14-4-5-14)21(32)11-28-19-7-6-15(30)8-16(19)18(12-29)26-28/h1-3,6-8,12,14,30H,4-5,9-11H2,(H,25,31).
What are the key properties of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide?
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide has a molecular weight of 458.88 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(3-formyl-5-hydroxyindazol-1-yl)acetamide is sourced from PubChem (CID 130325092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).