N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C23H17ClFN5O2 — CID 71602940

IUPACN-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H17ClFN5O2/c1-32-21-7-4-14(22(31)28-16-5-6-18(25)17(24)12-16)11-20(21)30-23-27-10-8-19(29-23)15-3-2-9-26-13-15/h2-13H,1H3,(H,28,31)(H,27,29,30)
InChIKeyHRJNCGVLSVNXDX-UHFFFAOYSA-N
MW449.87 g/mol
LogP5.34
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 71602940) has the molecular formula C23H17ClFN5O2 and a molecular weight of 449.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID71602940
Molecular FormulaC23H17ClFN5O2
Molecular Weight449.87 g/mol
Exact Mass449.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H17ClFN5O2/c1-32-21-7-4-14(22(31)28-16-5-6-18(25)17(24)12-16)11-20(21)30-23-27-10-8-19(29-23)15-3-2-9-26-13-15/h2-13H,1H3,(H,28,31)(H,27,29,30)
InChIKeyHRJNCGVLSVNXDX-UHFFFAOYSA-N
XLogP5.34
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.87
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 71602940) is N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is HRJNCGVLSVNXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O2/c1-32-21-7-4-14(22(31)28-16-5-6-18(25)17(24)12-16)11-20(21)30-23-27-10-8-19(29-23)15-3-2-9-26-13-15/h2-13H,1H3,(H,28,31)(H,27,29,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 449.87 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 71602940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).