tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate

C26H26F2N4O3 — CID 171832228

About tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate

tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate (PubChem CID 171832228) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate
• PubChem CID: 171832228
• Molecular Formula: C26H26F2N4O3
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.20
• IUPAC Name: tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(Nc2ccccc2F)nc(C(=O)NC2Cc3ccc(F)cc3C2)c1
• InChI: InChI=1S/C26H26F2N4O3/c1-26(2,3)35-25(34)30-19-13-22(32-23(14-19)31-21-7-5-4-6-20(21)28)24(33)29-18-11-15-8-9-17(27)10-16(15)12-18/h4-10,13-14,18H,11-12H2,1-3H3,(H,29,33)(H2,30,31,32,34)
• InChIKey: WKGTVFPBCLQNAN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate (CID 171832228) is tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Nc2ccccc2F)nc(C(=O)NC2Cc3ccc(F)cc3C2)c1.

What is the InChIKey of tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate?

The InChIKey is WKGTVFPBCLQNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-26(2,3)35-25(34)30-19-13-22(32-23(14-19)31-21-7-5-4-6-20(21)28)24(33)29-18-11-15-8-9-17(27)10-16(15)12-18/h4-10,13-14,18H,11-12H2,1-3H3,(H,29,33)(H2,30,31,32,34).

What are the key properties of tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate?

tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate has a molecular weight of 480.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate is sourced from PubChem (CID 171832228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).