N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide

C30H27FN4O3S — CID 24983258

About N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide

N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide (PubChem CID 24983258) has the molecular formula C30H27FN4O3S and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide
• PubChem CID: 24983258
• Molecular Formula: C30H27FN4O3S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide
• SMILES: O=C(CN1CCCC1)NCC#Cc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccc4)cc3F)c2s1
• InChI: InChI=1S/C30H27FN4O3S/c31-24-18-22(34-28(36)17-21-7-2-1-3-8-21)10-11-26(24)38-27-12-14-32-25-19-23(39-30(25)27)9-6-13-33-29(37)20-35-15-4-5-16-35/h1-3,7-8,10-12,14,18-19H,4-5,13,15-17,20H2,(H,33,37)(H,34,36)
• InChIKey: MGEDVYAKVKYBES-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide?

The IUPAC name of N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide (CID 24983258) is N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide?

The canonical SMILES for N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide is O=C(CN1CCCC1)NCC#Cc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccc4)cc3F)c2s1.

What is the InChIKey of N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide?

The InChIKey is MGEDVYAKVKYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3S/c31-24-18-22(34-28(36)17-21-7-2-1-3-8-21)10-11-26(24)38-27-12-14-32-25-19-23(39-30(25)27)9-6-13-33-29(37)20-35-15-4-5-16-35/h1-3,7-8,10-12,14,18-19H,4-5,13,15-17,20H2,(H,33,37)(H,34,36).

What are the key properties of N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide?

N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide has a molecular weight of 542.64 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide is sourced from PubChem (CID 24983258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).