N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide

C25H23BrFN5O2 — CID 10301773

IUPACN-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C25H23BrFN5O2/c26-17-9-11-22(29-15-17)31-25(34)19-6-2-3-7-21(19)30-24(33)18-10-8-16(14-20(18)27)23(28)32-12-4-1-5-13-32/h2-3,6-11,14-15,28H,1,4-5,12-13H2,(H,30,33)(H,29,31,34)/b28-23-
InChIKeyTZJDHPWCVVUANT-NFFVHWSESA-N
MW524.39 g/mol
LogP5.30
Rot. Bonds5

About N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide

N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide (PubChem CID 10301773) has the molecular formula C25H23BrFN5O2 and a molecular weight of 524.39 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
PubChem CID10301773
Molecular FormulaC25H23BrFN5O2
Molecular Weight524.39 g/mol
Exact Mass523.10
IUPAC NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C25H23BrFN5O2/c26-17-9-11-22(29-15-17)31-25(34)19-6-2-3-7-21(19)30-24(33)18-10-8-16(14-20(18)27)23(28)32-12-4-1-5-13-32/h2-3,6-11,14-15,28H,1,4-5,12-13H2,(H,30,33)(H,29,31,34)/b28-23-
InChIKeyTZJDHPWCVVUANT-NFFVHWSESA-N
XLogP5.30
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.39
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
The IUPAC name of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide (CID 10301773) is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
The canonical SMILES for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1.
What is the InChIKey of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
The InChIKey is TZJDHPWCVVUANT-NFFVHWSESA-N. The full InChI is InChI=1S/C25H23BrFN5O2/c26-17-9-11-22(29-15-17)31-25(34)19-6-2-3-7-21(19)30-24(33)18-10-8-16(14-20(18)27)23(28)32-12-4-1-5-13-32/h2-3,6-11,14-15,28H,1,4-5,12-13H2,(H,30,33)(H,29,31,34)/b28-23-.
What are the key properties of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide has a molecular weight of 524.39 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide is sourced from PubChem (CID 10301773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).