[(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate

C23H18ClF3N8O2S — CID 138725539

About [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate

[(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate (PubChem CID 138725539) has the molecular formula C23H18ClF3N8O2S and a molecular weight of 562.97 g/mol. Its IUPAC name is [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate
• PubChem CID: 138725539
• Molecular Formula: C23H18ClF3N8O2S
• Molecular Weight: 562.97 g/mol
• Exact Mass: 562.09
• IUPAC Name: [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]1(N=[N+]=[N-])CC2=C(c3cnn(C(F)F)c3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C23H18ClF3N8O2S/c1-12(36)37-11-23(32-33-28)7-17-18(13-8-30-35(9-13)22(26)27)19(15-3-2-14(25)6-16(15)24)31-20(34(17)10-23)21-29-4-5-38-21/h2-6,8-9,19,22H,7,10-11H2,1H3/t19-,23+/m0/s1
• InChIKey: BYYQNLYCRLGOTE-WMZHIEFXSA-N
• XLogP: 5.76
• TPSA: 121.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.97
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate?

The IUPAC name of [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate (CID 138725539) is [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate is CC(=O)OC[C@@]1(N=[N+]=[N-])CC2=C(c3cnn(C(F)F)c3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.

What is the InChIKey of [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate?

The InChIKey is BYYQNLYCRLGOTE-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H18ClF3N8O2S/c1-12(36)37-11-23(32-33-28)7-17-18(13-8-30-35(9-13)22(26)27)19(15-3-2-14(25)6-16(15)24)31-20(34(17)10-23)21-29-4-5-38-21/h2-6,8-9,19,22H,7,10-11H2,1H3/t19-,23+/m0/s1.

What are the key properties of [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate?

[(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate has a molecular weight of 562.97 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-6-azido-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate is sourced from PubChem (CID 138725539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).