2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide

C27H29FN6O2 — CID 3195990

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide (PubChem CID 3195990) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
• PubChem CID: 3195990
• Molecular Formula: C27H29FN6O2
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.23
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1
• InChI: InChI=1S/C27H29FN6O2/c1-5-27(3,4)30-26(36)25(19-12-14-29-15-13-19)34(20-11-10-18(2)21(28)16-20)24(35)17-33-23-9-7-6-8-22(23)31-32-33/h6-16,25H,5,17H2,1-4H3,(H,30,36)
• InChIKey: DOQYJWUTABJXAH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide (CID 3195990) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide is CCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?

The InChIKey is DOQYJWUTABJXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-5-27(3,4)30-26(36)25(19-12-14-29-15-13-19)34(20-11-10-18(2)21(28)16-20)24(35)17-33-23-9-7-6-8-22(23)31-32-33/h6-16,25H,5,17H2,1-4H3,(H,30,36).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide has a molecular weight of 488.57 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3195990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).