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

C24H20Cl2FN5O2 — CID 10117793

IUPACN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C24H20Cl2FN5O2/c25-15-4-7-20(18(12-15)24(34)31-21-8-5-16(26)13-29-21)30-23(33)17-6-3-14(11-19(17)27)22(28)32-9-1-2-10-32/h3-8,11-13,28H,1-2,9-10H2,(H,30,33)(H,29,31,34)/b28-22-
InChIKeyPUBNNTSYXWEPFZ-SLMZUGIISA-N
MW500.36 g/mol
LogP5.45
Rot. Bonds5

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

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide (PubChem CID 10117793) has the molecular formula C24H20Cl2FN5O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
PubChem CID10117793
Molecular FormulaC24H20Cl2FN5O2
Molecular Weight500.36 g/mol
Exact Mass499.10
IUPAC NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C24H20Cl2FN5O2/c25-15-4-7-20(18(12-15)24(34)31-21-8-5-16(26)13-29-21)30-23(33)17-6-3-14(11-19(17)27)22(28)32-9-1-2-10-32/h3-8,11-13,28H,1-2,9-10H2,(H,30,33)(H,29,31,34)/b28-22-
InChIKeyPUBNNTSYXWEPFZ-SLMZUGIISA-N
XLogP5.45
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.45
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-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?
The IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide (CID 10117793) is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide.
What is the SMILES notation for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?
The canonical SMILES for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.
What is the InChIKey of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?
The InChIKey is PUBNNTSYXWEPFZ-SLMZUGIISA-N. The full InChI is InChI=1S/C24H20Cl2FN5O2/c25-15-4-7-20(18(12-15)24(34)31-21-8-5-16(26)13-29-21)30-23(33)17-6-3-14(11-19(17)27)22(28)32-9-1-2-10-32/h3-8,11-13,28H,1-2,9-10H2,(H,30,33)(H,29,31,34)/b28-22-.
What are the key properties of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide has a molecular weight of 500.36 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide is sourced from PubChem (CID 10117793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).