N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide

C22H19ClFN5O3 — CID 18727959

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C22H19ClFN5O3/c1-26-20(25)12-3-6-15(17(24)9-12)21(30)28-18-7-5-14(32-2)10-16(18)22(31)29-19-8-4-13(23)11-27-19/h3-11H,1-2H3,(H2,25,26)(H,28,30)(H,27,29,31)
InChIKeyRZNYEDGWOJXLTN-UHFFFAOYSA-N
MW455.88 g/mol
LogP3.72
Rot. Bonds6

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide (PubChem CID 18727959) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide
PubChem CID18727959
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C22H19ClFN5O3/c1-26-20(25)12-3-6-15(17(24)9-12)21(30)28-18-7-5-14(32-2)10-16(18)22(31)29-19-8-4-13(23)11-27-19/h3-11H,1-2H3,(H2,25,26)(H,28,30)(H,27,29,31)
InChIKeyRZNYEDGWOJXLTN-UHFFFAOYSA-N
XLogP3.72
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.72
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]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide (CID 18727959) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide is C/N=C(\N)c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide?
The InChIKey is RZNYEDGWOJXLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c1-26-20(25)12-3-6-15(17(24)9-12)21(30)28-18-7-5-14(32-2)10-16(18)22(31)29-19-8-4-13(23)11-27-19/h3-11H,1-2H3,(H2,25,26)(H,28,30)(H,27,29,31).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide has a molecular weight of 455.88 g/mol, XLogP of 3.72, 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]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide is sourced from PubChem (CID 18727959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).