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
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1(N)CC1
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
MW513.95 g/mol
LogP4.04
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 513.95 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 Weight513.95 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
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1(N)CC1
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
XLogP4.04
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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 COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1(N)CC1.
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 513.95 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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).