4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide

C26H25ClFN3O5 — CID 90061807

IUPAC4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
SMILESCOC1=C(N=C(C=C1)C(=O)CNC(=O)C2=CC(=C(C=C2)OCC3(CC3)N)OC)C4=CC(=C(C=C4)F)Cl
InChIInChI=1S/C26H25ClFN3O5/c1-34-22-8-6-19(31-24(22)15-3-5-18(28)17(27)11-15)20(32)13-30-25(33)16-4-7-21(23(12-16)35-2)36-14-26(29)9-10-26/h3-8,11-12H,9-10,13-14,29H2,1-2H3,(H,30,33)
InChIKeyBKJTVHKNZWLLJM-UHFFFAOYSA-N
MW513.90 g/mol
LogP3.60
Rot. Bonds10

About 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide

4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide (PubChem CID 90061807) has the molecular formula C26H25ClFN3O5 and a molecular weight of 513.90 g/mol. Its IUPAC name is 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
PubChem CID90061807
Molecular FormulaC26H25ClFN3O5
Molecular Weight513.90 g/mol
Exact Mass513.15
IUPAC Name4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
SMILESCOC1=C(N=C(C=C1)C(=O)CNC(=O)C2=CC(=C(C=C2)OCC3(CC3)N)OC)C4=CC(=C(C=C4)F)Cl
InChIInChI=1S/C26H25ClFN3O5/c1-34-22-8-6-19(31-24(22)15-3-5-18(28)17(27)11-15)20(32)13-30-25(33)16-4-7-21(23(12-16)35-2)36-14-26(29)9-10-26/h3-8,11-12H,9-10,13-14,29H2,1-2H3,(H,30,33)
InChIKeyBKJTVHKNZWLLJM-UHFFFAOYSA-N
XLogP3.60
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity772

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.90
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The IUPAC name of 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide (CID 90061807) is 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The canonical SMILES for 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide is COC1=C(N=C(C=C1)C(=O)CNC(=O)C2=CC(=C(C=C2)OCC3(CC3)N)OC)C4=CC(=C(C=C4)F)Cl.
What is the InChIKey of 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The InChIKey is BKJTVHKNZWLLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O5/c1-34-22-8-6-19(31-24(22)15-3-5-18(28)17(27)11-15)20(32)13-30-25(33)16-4-7-21(23(12-16)35-2)36-14-26(29)9-10-26/h3-8,11-12H,9-10,13-14,29H2,1-2H3,(H,30,33).
What are the key properties of 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 513.90 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocyclopropyl)methoxy]-N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 90061807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).