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

C25H24ClFN6O2 — CID 18727960

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCN(C)CC1
InChIInChI=1S/C25H24ClFN6O2/c1-32-10-12-33(13-11-32)23(28)16-6-8-18(20(27)14-16)24(34)30-21-5-3-2-4-19(21)25(35)31-22-9-7-17(26)15-29-22/h2-9,14-15,28H,10-13H2,1H3,(H,30,34)(H,29,31,35)/b28-23-
InChIKeyFOXNIEDKKWQDBV-NFFVHWSESA-N
MW494.96 g/mol
LogP3.95
Rot. Bonds5

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

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide (PubChem CID 18727960) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide
PubChem CID18727960
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCN(C)CC1
InChIInChI=1S/C25H24ClFN6O2/c1-32-10-12-33(13-11-32)23(28)16-6-8-18(20(27)14-16)24(34)30-21-5-3-2-4-19(21)25(35)31-22-9-7-17(26)15-29-22/h2-9,14-15,28H,10-13H2,1H3,(H,30,34)(H,29,31,35)/b28-23-
InChIKeyFOXNIEDKKWQDBV-NFFVHWSESA-N
XLogP3.95
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 53.95
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-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide (CID 18727960) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCN(C)CC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide?
The InChIKey is FOXNIEDKKWQDBV-NFFVHWSESA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c1-32-10-12-33(13-11-32)23(28)16-6-8-18(20(27)14-16)24(34)30-21-5-3-2-4-19(21)25(35)31-22-9-7-17(26)15-29-22/h2-9,14-15,28H,10-13H2,1H3,(H,30,34)(H,29,31,35)/b28-23-.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide has a molecular weight of 494.96 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide is sourced from PubChem (CID 18727960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).