3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide

C25H20ClFN4O4S — CID 20745994

About 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide

3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide (PubChem CID 20745994) has the molecular formula C25H20ClFN4O4S and a molecular weight of 526.98 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide
• PubChem CID: 20745994
• Molecular Formula: C25H20ClFN4O4S
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.09
• IUPAC Name: 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide
• SMILES: C#CCNC(=O)n1c(C)c(Cl)c2c(F)c(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc21
• InChI: InChI=1S/C25H20ClFN4O4S/c1-3-8-29-25(34)31-13(2)21(26)20-16(31)4-5-17(22(20)27)35-18-6-9-28-15-11-19(36-23(15)18)24(33)30-10-7-14(32)12-30/h1,4-6,9,11,14,32H,7-8,10,12H2,2H3,(H,29,34)
• InChIKey: OBBYKMFVIDLROS-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?

The IUPAC name of 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide (CID 20745994) is 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide.

What is the SMILES notation for 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?

The canonical SMILES for 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide is C#CCNC(=O)n1c(C)c(Cl)c2c(F)c(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc21.

What is the InChIKey of 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?

The InChIKey is OBBYKMFVIDLROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O4S/c1-3-8-29-25(34)31-13(2)21(26)20-16(31)4-5-17(22(20)27)35-18-6-9-28-15-11-19(36-23(15)18)24(33)30-10-7-14(32)12-30/h1,4-6,9,11,14,32H,7-8,10,12H2,2H3,(H,29,34).

What are the key properties of 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?

3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide has a molecular weight of 526.98 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide is sourced from PubChem (CID 20745994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).