2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C29H20F2N6OS — CID 69154044

About 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 69154044) has the molecular formula C29H20F2N6OS and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
• PubChem CID: 69154044
• Molecular Formula: C29H20F2N6OS
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.14
• IUPAC Name: 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
• SMILES: NC(=O)C(c1cccc(-c2nn3cc(F)ccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1cccs1
• InChI: InChI=1S/C29H20F2N6OS/c30-19-6-2-7-21(15-19)34-29-33-12-11-22(35-29)26-23-10-9-20(31)16-37(23)36-27(26)18-5-1-4-17(14-18)25(28(32)38)24-8-3-13-39-24/h1-16,25H,(H2,32,38)(H,33,34,35)
• InChIKey: VWJKDRXAOOSKKB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 98.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 69154044) is 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is NC(=O)C(c1cccc(-c2nn3cc(F)ccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1cccs1.

What is the InChIKey of 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

The InChIKey is VWJKDRXAOOSKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N6OS/c30-19-6-2-7-21(15-19)34-29-33-12-11-22(35-29)26-23-10-9-20(31)16-37(23)36-27(26)18-5-1-4-17(14-18)25(28(32)38)24-8-3-13-39-24/h1-16,25H,(H2,32,38)(H,33,34,35).

What are the key properties of 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 538.58 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 69154044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).