tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium

C49H50F4N12O2S2+2 — CID 163630167

About tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium

tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium (PubChem CID 163630167) has the molecular formula C49H50F4N12O2S2+2 and a molecular weight of 979.15 g/mol. Its IUPAC name is tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium
• PubChem CID: 163630167
• Molecular Formula: C49H50F4N12O2S2+2
• Molecular Weight: 979.15 g/mol
• Exact Mass: 978.35
• IUPAC Name: tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium
• SMILES: CC(C)(C)OC(=O)N1CCc2sc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)c[n+]2C1.Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4c[n+]5c(s4)CCNC5)c3n2)c1
• InChI: InChI=1S/C27H29F2N6O2S.C22H21F2N6S/c1-27(2,3)37-26(36)32-11-9-24-33(16-32)15-22(38-24)19-14-30-35-12-8-23(31-25(19)35)34-10-4-5-21(34)18-13-17(28)6-7-20(18)29;23-14-3-4-17(24)15(10-14)18-2-1-8-29(18)20-6-9-30-22(27-20)16(11-26-30)19-12-28-13-25-7-5-21(28)31-19/h6-8,12-15,21H,4-5,9-11,16H2,1-3H3;3-4,6,9-12,18,25H,1-2,5,7-8,13H2/q2*+1/t21-;18-/m11/s1
• InChIKey: XKQFYKPNBNFMKA-RSGWTJEYSA-N
• XLogP: 8.58
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.15
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium?

The IUPAC name of tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium (CID 163630167) is tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium.

What is the SMILES notation for tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium?

The canonical SMILES for tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium is CC(C)(C)OC(=O)N1CCc2sc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)c[n+]2C1.Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4c[n+]5c(s4)CCNC5)c3n2)c1.

What is the InChIKey of tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium?

The InChIKey is XKQFYKPNBNFMKA-RSGWTJEYSA-N. The full InChI is InChI=1S/C27H29F2N6O2S.C22H21F2N6S/c1-27(2,3)37-26(36)32-11-9-24-33(16-32)15-22(38-24)19-14-30-35-12-8-23(31-25(19)35)34-10-4-5-21(34)18-13-17(28)6-7-20(18)29;23-14-3-4-17(24)15(10-14)18-2-1-8-29(18)20-6-9-30-22(27-20)16(11-26-30)19-12-28-13-25-7-5-21(28)31-19/h6-8,12-15,21H,4-5,9-11,16H2,1-3H3;3-4,6,9-12,18,25H,1-2,5,7-8,13H2/q2*+1/t21-;18-/m11/s1.

What are the key properties of tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium?

tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium has a molecular weight of 979.15 g/mol, XLogP of 8.58, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7,8-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-6-carboxylate;2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium is sourced from PubChem (CID 163630167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).