6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C21H16FN7OS — CID 53329531

About 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 53329531) has the molecular formula C21H16FN7OS and a molecular weight of 433.47 g/mol. Its IUPAC name is 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
• PubChem CID: 53329531
• Molecular Formula: C21H16FN7OS
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.11
• IUPAC Name: 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
• SMILES: O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1nc(C2CC2)ccc1Nc1cncnc1
• InChI: InChI=1S/C21H16FN7OS/c22-14-5-3-13(4-6-14)20-28-29-21(31-20)27-19(30)18-17(25-15-9-23-11-24-10-15)8-7-16(26-18)12-1-2-12/h3-12,25H,1-2H2,(H,27,29,30)
• InChIKey: WJGASGPLBQRFNA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 105.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 53329531) is 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1nc(C2CC2)ccc1Nc1cncnc1.

What is the InChIKey of 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

The InChIKey is WJGASGPLBQRFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7OS/c22-14-5-3-13(4-6-14)20-28-29-21(31-20)27-19(30)18-17(25-15-9-23-11-24-10-15)8-7-16(26-18)12-1-2-12/h3-12,25H,1-2H2,(H,27,29,30).

What are the key properties of 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 53329531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).