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

C26H27FN4O3 — CID 156745422

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Nc2ccccc2F)cc(C(=O)NC2Cc3ccccc3C2)n1
InChIInChI=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)
InChIKeyVSIYMXHDLHZMCE-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.21
Rot. Bonds5

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 NameTert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate
PubChem CID156745422
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Nametert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Nc2ccccc2F)cc(C(=O)NC2Cc3ccccc3C2)n1
InChIInChI=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)
InChIKeyVSIYMXHDLHZMCE-UHFFFAOYSA-N
XLogP5.21
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).

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