4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide

C24H21ClFN5O3 — CID 10116776

IUPAC4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C24H21ClFN5O3/c1-34-16-5-7-20(18(12-16)24(33)30-21-8-4-15(25)13-28-21)29-23(32)17-6-3-14(11-19(17)26)22(27)31-9-2-10-31/h3-8,11-13,27H,2,9-10H2,1H3,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyNKRWSXUHADSJPZ-QYQHSDTDSA-N
MW481.92 g/mol
LogP4.42
Rot. Bonds6

About 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide

4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide (PubChem CID 10116776) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide
PubChem CID10116776
Molecular FormulaC24H21ClFN5O3
Molecular Weight481.92 g/mol
Exact Mass481.13
IUPAC Name4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C24H21ClFN5O3/c1-34-16-5-7-20(18(12-16)24(33)30-21-8-4-15(25)13-28-21)29-23(32)17-6-3-14(11-19(17)26)22(27)31-9-2-10-31/h3-8,11-13,27H,2,9-10H2,1H3,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyNKRWSXUHADSJPZ-QYQHSDTDSA-N
XLogP4.42
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide?
The IUPAC name of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide (CID 10116776) is 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide?
The canonical SMILES for 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1.
What is the InChIKey of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide?
The InChIKey is NKRWSXUHADSJPZ-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c1-34-16-5-7-20(18(12-16)24(33)30-21-8-4-15(25)13-28-21)29-23(32)17-6-3-14(11-19(17)26)22(27)31-9-2-10-31/h3-8,11-13,27H,2,9-10H2,1H3,(H,29,32)(H,28,30,33)/b27-22-.
What are the key properties of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide?
4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide has a molecular weight of 481.92 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide is sourced from PubChem (CID 10116776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).