tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate

C26H27FN4O3 — CID 156745422

About tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate

tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate (PubChem CID 156745422) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate
• PubChem CID: 156745422
• Molecular Formula: C26H27FN4O3
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.21
• IUPAC Name: tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(Nc2ccccc2F)cc(C(=O)NC2Cc3ccccc3C2)n1
• InChI: InChI=1S/C26H27FN4O3/c1-26(2,3)34-25(33)31-23-15-19(28-21-11-7-6-10-20(21)27)14-22(30-23)24(32)29-18-12-16-8-4-5-9-17(16)13-18/h4-11,14-15,18H,12-13H2,1-3H3,(H,29,32)(H2,28,30,31,33)
• InChIKey: VSIYMXHDLHZMCE-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate (CID 156745422) is tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Nc2ccccc2F)cc(C(=O)NC2Cc3ccccc3C2)n1.

What is the InChIKey of tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate?

The InChIKey is VSIYMXHDLHZMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-26(2,3)34-25(33)31-23-15-19(28-21-11-7-6-10-20(21)27)14-22(30-23)24(32)29-18-12-16-8-4-5-9-17(16)13-18/h4-11,14-15,18H,12-13H2,1-3H3,(H,29,32)(H2,28,30,31,33).

What are the key properties of tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate?

tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate has a molecular weight of 462.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate is sourced from PubChem (CID 156745422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).