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

C20H16ClF3N6OS — CID 162355412

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

1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea (PubChem CID 162355412) has the molecular formula C20H16ClF3N6OS and a molecular weight of 480.90 g/mol. Its IUPAC name is 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
• PubChem CID: 162355412
• Molecular Formula: C20H16ClF3N6OS
• Molecular Weight: 480.90 g/mol
• Exact Mass: 480.07
• IUPAC Name: 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
• SMILES: O=C1C[C@H](c2cc(F)ccc2F)N(c2ccn3nc(Cl)c(NC(=S)N[C@H]4C[C@H]4F)c3n2)C1
• InChI: InChI=1S/C20H16ClF3N6OS/c21-18-17(27-20(32)25-14-7-13(14)24)19-26-16(3-4-30(19)28-18)29-8-10(31)6-15(29)11-5-9(22)1-2-12(11)23/h1-5,13-15H,6-8H2,(H2,25,27,32)/t13-,14+,15-/m1/s1
• InChIKey: MSAFAVOYHDESKG-QLFBSQMISA-N
• XLogP: 3.58
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.90
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea (CID 162355412) is 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea.

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

The canonical SMILES for 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea is O=C1C[C@H](c2cc(F)ccc2F)N(c2ccn3nc(Cl)c(NC(=S)N[C@H]4C[C@H]4F)c3n2)C1.

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

The InChIKey is MSAFAVOYHDESKG-QLFBSQMISA-N. The full InChI is InChI=1S/C20H16ClF3N6OS/c21-18-17(27-20(32)25-14-7-13(14)24)19-26-16(3-4-30(19)28-18)29-8-10(31)6-15(29)11-5-9(22)1-2-12(11)23/h1-5,13-15H,6-8H2,(H2,25,27,32)/t13-,14+,15-/m1/s1.

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

1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea has a molecular weight of 480.90 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea is sourced from PubChem (CID 162355412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).