1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea

C20H16F6N6S — CID 162355487

About 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea

1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea (PubChem CID 162355487) has the molecular formula C20H16F6N6S and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea.

Molecular Properties

• Compound Name: 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
• PubChem CID: 162355487
• Molecular Formula: C20H16F6N6S
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.11
• IUPAC Name: 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
• SMILES: Fc1ccc(F)c([C@H]2CC(F)(F)CN2c2ccn3nc(F)c(NC(=S)N[C@H]4C[C@H]4F)c3n2)c1
• InChI: InChI=1S/C20H16F6N6S/c21-9-1-2-11(22)10(5-9)14-7-20(25,26)8-31(14)15-3-4-32-18(28-15)16(17(24)30-32)29-19(33)27-13-6-12(13)23/h1-5,12-14H,6-8H2,(H2,27,29,33)/t12-,13+,14-/m1/s1
• InChIKey: ZKNINVXLOKYURH-HZSPNIEDSA-N
• XLogP: 4.13
• TPSA: 57.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea?

The IUPAC name of 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea (CID 162355487) is 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea.

What is the SMILES notation for 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea?

The canonical SMILES for 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea is Fc1ccc(F)c([C@H]2CC(F)(F)CN2c2ccn3nc(F)c(NC(=S)N[C@H]4C[C@H]4F)c3n2)c1.

What is the InChIKey of 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea?

The InChIKey is ZKNINVXLOKYURH-HZSPNIEDSA-N. The full InChI is InChI=1S/C20H16F6N6S/c21-9-1-2-11(22)10(5-9)14-7-20(25,26)8-31(14)15-3-4-32-18(28-15)16(17(24)30-32)29-19(33)27-13-6-12(13)23/h1-5,12-14H,6-8H2,(H2,27,29,33)/t12-,13+,14-/m1/s1.

What are the key properties of 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea?

1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea has a molecular weight of 486.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2R)-2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea is sourced from PubChem (CID 162355487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).