N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C21H19F4N7OS2 — CID 25052722

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 25052722) has the molecular formula C21H19F4N7OS2 and a molecular weight of 525.56 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
• PubChem CID: 25052722
• Molecular Formula: C21H19F4N7OS2
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.10
• IUPAC Name: N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
• SMILES: O=C(CC(F)(F)F)Nc1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)n2)cc1
• InChI: InChI=1S/C21H19F4N7OS2/c22-20(12-1-2-12)9-32(10-20)16-7-15(29-18-26-11-27-35-18)30-19(31-16)34-14-5-3-13(4-6-14)28-17(33)8-21(23,24)25/h3-7,11-12H,1-2,8-10H2,(H,28,33)(H,26,27,29,30,31)
• InChIKey: XULXBNWYAAOQSP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 25052722) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

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

The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)Nc1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)n2)cc1.

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

The InChIKey is XULXBNWYAAOQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7OS2/c22-20(12-1-2-12)9-32(10-20)16-7-15(29-18-26-11-27-35-18)30-19(31-16)34-14-5-3-13(4-6-14)28-17(33)8-21(23,24)25/h3-7,11-12H,1-2,8-10H2,(H,28,33)(H,26,27,29,30,31).

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

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 525.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 25052722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).