9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate

C33H25FN4O3S — CID 67041003

About 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate (PubChem CID 67041003) has the molecular formula C33H25FN4O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
• PubChem CID: 67041003
• Molecular Formula: C33H25FN4O3S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.16
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
• SMILES: Nc1cc(C(=O)Nc2cncc(F)c2)ccc1Sc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C33H25FN4O3S/c34-21-16-23(18-36-17-21)37-32(39)20-9-14-31(30(35)15-20)42-24-12-10-22(11-13-24)38-33(40)41-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-18,29H,19,35H2,(H,37,39)(H,38,40)
• InChIKey: BALWIINRSKKPKI-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate (CID 67041003) is 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate is Nc1cc(C(=O)Nc2cncc(F)c2)ccc1Sc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?

The InChIKey is BALWIINRSKKPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN4O3S/c34-21-16-23(18-36-17-21)37-32(39)20-9-14-31(30(35)15-20)42-24-12-10-22(11-13-24)38-33(40)41-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-18,29H,19,35H2,(H,37,39)(H,38,40).

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?

9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate has a molecular weight of 576.65 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67041003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).