5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C30H30FN5O3 — CID 147401579

About 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 147401579) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
• PubChem CID: 147401579
• Molecular Formula: C30H30FN5O3
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.23
• IUPAC Name: 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
• SMILES: COc1cc(C)c(C2CC2CC(=O)c2ccc(F)cc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
• InChI: InChI=1S/C30H30FN5O3/c1-17(2)36-16-32-35-29(36)25-6-5-7-28(33-25)34-30(38)24-15-22(18(3)12-27(24)39-4)23-13-20(23)14-26(37)19-8-10-21(31)11-9-19/h5-12,15-17,20,23H,13-14H2,1-4H3,(H,33,34,38)
• InChIKey: DOVZGRMIEKRAAH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?

The IUPAC name of 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 147401579) is 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

What is the SMILES notation for 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?

The canonical SMILES for 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is COc1cc(C)c(C2CC2CC(=O)c2ccc(F)cc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.

What is the InChIKey of 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?

The InChIKey is DOVZGRMIEKRAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-17(2)36-16-32-35-29(36)25-6-5-7-28(33-25)34-30(38)24-15-22(18(3)12-27(24)39-4)23-13-20(23)14-26(37)19-8-10-21(31)11-9-19/h5-12,15-17,20,23H,13-14H2,1-4H3,(H,33,34,38).

What are the key properties of 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?

5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 527.60 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 147401579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).