N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide

C41H32ClF2N5O3 — CID 123209020

About N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide

N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide (PubChem CID 123209020) has the molecular formula C41H32ClF2N5O3 and a molecular weight of 716.19 g/mol. Its IUPAC name is N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide
• PubChem CID: 123209020
• Molecular Formula: C41H32ClF2N5O3
• Molecular Weight: 716.19 g/mol
• Exact Mass: 715.22
• IUPAC Name: N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide
• SMILES: C#Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncc(F)c3)c2)c1.CCN(c1cccnc1)c1cc(F)cc(NC(=O)c2cccc(C)c2)c1
• InChI: InChI=1S/C21H20FN3O.C20H12ClFN2O2/c1-3-25(19-8-5-9-23-14-19)20-12-17(22)11-18(13-20)24-21(26)16-7-4-6-15(2)10-16;1-2-13-4-3-5-14(6-13)20(25)24-17-7-15(21)8-18(10-17)26-19-9-16(22)11-23-12-19/h4-14H,3H2,1-2H3,(H,24,26);1,3-12H,(H,24,25)
• InChIKey: NJFKNYROLNNPIJ-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.19
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide?

The IUPAC name of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide (CID 123209020) is N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide.

What is the SMILES notation for N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide?

The canonical SMILES for N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide is C#Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncc(F)c3)c2)c1.CCN(c1cccnc1)c1cc(F)cc(NC(=O)c2cccc(C)c2)c1.

What is the InChIKey of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide?

The InChIKey is NJFKNYROLNNPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O.C20H12ClFN2O2/c1-3-25(19-8-5-9-23-14-19)20-12-17(22)11-18(13-20)24-21(26)16-7-4-6-15(2)10-16;1-2-13-4-3-5-14(6-13)20(25)24-17-7-15(21)8-18(10-17)26-19-9-16(22)11-23-12-19/h4-14H,3H2,1-2H3,(H,24,26);1,3-12H,(H,24,25).

What are the key properties of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide?

N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide has a molecular weight of 716.19 g/mol, XLogP of 9.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide is sourced from PubChem (CID 123209020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).