N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

C23H21ClFN5O3 — CID 10298858

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C23H21ClFN5O3/c1-30(2)21(26)13-4-7-16(18(25)10-13)22(31)28-19-8-6-15(33-3)11-17(19)23(32)29-20-9-5-14(24)12-27-20/h4-12,26H,1-3H3,(H,28,31)(H,27,29,32)/b26-21-
InChIKeyLMFPOQCLAWEMKA-QLYXXIJNSA-N
MW469.90 g/mol
LogP4.27
Rot. Bonds6

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (PubChem CID 10298858) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
PubChem CID10298858
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C23H21ClFN5O3/c1-30(2)21(26)13-4-7-16(18(25)10-13)22(31)28-19-8-6-15(33-3)11-17(19)23(32)29-20-9-5-14(24)12-27-20/h4-12,26H,1-3H3,(H,28,31)(H,27,29,32)/b26-21-
InChIKeyLMFPOQCLAWEMKA-QLYXXIJNSA-N
XLogP4.27
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 54.27
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]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (CID 10298858) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The InChIKey is LMFPOQCLAWEMKA-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-30(2)21(26)13-4-7-16(18(25)10-13)22(31)28-19-8-6-15(33-3)11-17(19)23(32)29-20-9-5-14(24)12-27-20/h4-12,26H,1-3H3,(H,28,31)(H,27,29,32)/b26-21-.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide has a molecular weight of 469.90 g/mol, XLogP of 4.27, 6 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]-4-methoxyphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is sourced from PubChem (CID 10298858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).