N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide

C22H22ClFN4O2 — CID 91956075

IUPACN-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCCCn1ncc2c(Cl)cccc21)C1CCC(=O)N1Cc1ccccc1F
InChIInChI=1S/C22H22ClFN4O2/c23-17-6-3-8-19-16(17)13-26-28(19)12-4-11-25-22(30)20-9-10-21(29)27(20)14-15-5-1-2-7-18(15)24/h1-3,5-8,13,20H,4,9-12,14H2,(H,25,30)
InChIKeyZMBOXGCYHKXTTL-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.53
Rot. Bonds7

About N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide

N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 91956075) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID91956075
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC NameN-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCCCn1ncc2c(Cl)cccc21)C1CCC(=O)N1Cc1ccccc1F
InChIInChI=1S/C22H22ClFN4O2/c23-17-6-3-8-19-16(17)13-26-28(19)12-4-11-25-22(30)20-9-10-21(29)27(20)14-15-5-1-2-7-18(15)24/h1-3,5-8,13,20H,4,9-12,14H2,(H,25,30)
InChIKeyZMBOXGCYHKXTTL-UHFFFAOYSA-N
XLogP3.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 91956075) is N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide is O=C(NCCCn1ncc2c(Cl)cccc21)C1CCC(=O)N1Cc1ccccc1F.
What is the InChIKey of N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ZMBOXGCYHKXTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c23-17-6-3-8-19-16(17)13-26-28(19)12-4-11-25-22(30)20-9-10-21(29)27(20)14-15-5-1-2-7-18(15)24/h1-3,5-8,13,20H,4,9-12,14H2,(H,25,30).
What are the key properties of N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloroindazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91956075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).