1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C21H20FN5O2S — CID 42813186

About 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42813186) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 42813186
• Molecular Formula: C21H20FN5O2S
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.13
• IUPAC Name: 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cccnc1)C1CCCN1C(=O)c1csc(Nc2ccc(F)cc2)n1
• InChI: InChI=1S/C21H20FN5O2S/c22-15-5-7-16(8-6-15)25-21-26-17(13-30-21)20(29)27-10-2-4-18(27)19(28)24-12-14-3-1-9-23-11-14/h1,3,5-9,11,13,18H,2,4,10,12H2,(H,24,28)(H,25,26)
• InChIKey: UMLMMZQBPILJCH-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 42813186) is 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cccnc1)C1CCCN1C(=O)c1csc(Nc2ccc(F)cc2)n1.

What is the InChIKey of 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is UMLMMZQBPILJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c22-15-5-7-16(8-6-15)25-21-26-17(13-30-21)20(29)27-10-2-4-18(27)19(28)24-12-14-3-1-9-23-11-14/h1,3,5-9,11,13,18H,2,4,10,12H2,(H,24,28)(H,25,26).

What are the key properties of 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42813186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).