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

C20H18F4N6S — CID 162355433

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

1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea (PubChem CID 162355433) has the molecular formula C20H18F4N6S and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea.

Molecular Properties

• Compound Name: 1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
• PubChem CID: 162355433
• Molecular Formula: C20H18F4N6S
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.12
• IUPAC Name: 1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
• SMILES: Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccn3ncc(NC(=S)N[C@H]4C[C@H]4F)c3n2)c1
• InChI: InChI=1S/C20H18F4N6S/c21-10-1-2-13(23)12(5-10)17-6-11(22)9-29(17)18-3-4-30-19(28-18)16(8-25-30)27-20(31)26-15-7-14(15)24/h1-5,8,11,14-15,17H,6-7,9H2,(H2,26,27,31)/t11-,14+,15-,17+/m0/s1
• InChIKey: QZJSAPNABVVEOT-MQVNZCODSA-N
• XLogP: 3.69
• TPSA: 57.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	3.69
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,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea?

The IUPAC name of 1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea (CID 162355433) is 1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea.

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

The canonical SMILES for 1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea is Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccn3ncc(NC(=S)N[C@H]4C[C@H]4F)c3n2)c1.

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

The InChIKey is QZJSAPNABVVEOT-MQVNZCODSA-N. The full InChI is InChI=1S/C20H18F4N6S/c21-10-1-2-13(23)12(5-10)17-6-11(22)9-29(17)18-3-4-30-19(28-18)16(8-25-30)27-20(31)26-15-7-14(15)24/h1-5,8,11,14-15,17H,6-7,9H2,(H2,26,27,31)/t11-,14+,15-,17+/m0/s1.

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

1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea has a molecular weight of 450.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea is sourced from PubChem (CID 162355433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).