N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H22FN5O4S — CID 134606800

About N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 134606800) has the molecular formula C28H22FN5O4S and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 134606800
• Molecular Formula: C28H22FN5O4S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)[C@@H](F)C1
• InChI: InChI=1S/C28H22FN5O4S/c1-2-22(35)33-14-19(29)20(15-33)31-26(36)25-24-23-21(12-13-30-27(23)39-25)34(28(37)32-24)16-8-10-18(11-9-16)38-17-6-4-3-5-7-17/h2-13,19-20H,1,14-15H2,(H,31,36)(H,32,37)/t19-,20?/m0/s1
• InChIKey: DHEMPJDSVMMKEL-XJDOXCRVSA-N
• XLogP: 5.24
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 134606800) is N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)[C@@H](F)C1.

What is the InChIKey of N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is DHEMPJDSVMMKEL-XJDOXCRVSA-N. The full InChI is InChI=1S/C28H22FN5O4S/c1-2-22(35)33-14-19(29)20(15-33)31-26(36)25-24-23-21(12-13-30-27(23)39-25)34(28(37)32-24)16-8-10-18(11-9-16)38-17-6-4-3-5-7-17/h2-13,19-20H,1,14-15H2,(H,31,36)(H,32,37)/t19-,20?/m0/s1.

What are the key properties of N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 543.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 134606800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).