N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide

C24H20BrF2N5O3 — CID 18727945

IUPACN-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCOCC1
InChIInChI=1S/C24H20BrF2N5O3/c25-15-2-6-21(29-13-15)31-24(34)18-12-16(26)3-5-20(18)30-23(33)17-4-1-14(11-19(17)27)22(28)32-7-9-35-10-8-32/h1-6,11-13,28H,7-10H2,(H,30,33)(H,29,31,34)/b28-22-
InChIKeyMMJPCTMPFQFGEY-SLMZUGIISA-N
MW544.36 g/mol
LogP4.28
Rot. Bonds5

About N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide

N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide (PubChem CID 18727945) has the molecular formula C24H20BrF2N5O3 and a molecular weight of 544.36 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide
PubChem CID18727945
Molecular FormulaC24H20BrF2N5O3
Molecular Weight544.36 g/mol
Exact Mass543.07
IUPAC NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCOCC1
InChIInChI=1S/C24H20BrF2N5O3/c25-15-2-6-21(29-13-15)31-24(34)18-12-16(26)3-5-20(18)30-23(33)17-4-1-14(11-19(17)27)22(28)32-7-9-35-10-8-32/h1-6,11-13,28H,7-10H2,(H,30,33)(H,29,31,34)/b28-22-
InChIKeyMMJPCTMPFQFGEY-SLMZUGIISA-N
XLogP4.28
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.36
LogP ≤ 54.28
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 N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide?
The IUPAC name of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide (CID 18727945) is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide?
The canonical SMILES for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCOCC1.
What is the InChIKey of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide?
The InChIKey is MMJPCTMPFQFGEY-SLMZUGIISA-N. The full InChI is InChI=1S/C24H20BrF2N5O3/c25-15-2-6-21(29-13-15)31-24(34)18-12-16(26)3-5-20(18)30-23(33)17-4-1-14(11-19(17)27)22(28)32-7-9-35-10-8-32/h1-6,11-13,28H,7-10H2,(H,30,33)(H,29,31,34)/b28-22-.
What are the key properties of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide?
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide has a molecular weight of 544.36 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide is sourced from PubChem (CID 18727945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).