carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one

C26H22ClF3N6O4S — CID 157159440

About carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one

carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one (PubChem CID 157159440) has the molecular formula C26H22ClF3N6O4S and a molecular weight of 607.01 g/mol. Its IUPAC name is carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one.

Molecular Properties

• Compound Name: carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one
• PubChem CID: 157159440
• Molecular Formula: C26H22ClF3N6O4S
• Molecular Weight: 607.01 g/mol
• Exact Mass: 606.11
• IUPAC Name: carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one
• SMILES: CCCN1C(=O)OC[C@@]12CC1=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N1C2.O=C=O
• InChI: InChI=1S/C25H22ClF3N6O2S.CO2/c1-2-7-34-24(36)37-13-25(34)11-18-19(17-5-8-35(32-17)23(28)29)20(15-4-3-14(27)10-16(15)26)31-21(33(18)12-25)22-30-6-9-38-22;2-1-3/h3-6,8-10,20,23H,2,7,11-13H2,1H3;/t20-,25-;/m0./s1
• InChIKey: AMESJSAJPDXIED-VMZNWUEUSA-N
• XLogP: 5.16
• TPSA: 109.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.01
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one?

The IUPAC name of carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one (CID 157159440) is carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one.

What is the SMILES notation for carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one?

The canonical SMILES for carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one is CCCN1C(=O)OC[C@@]12CC1=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N1C2.O=C=O.

What is the InChIKey of carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one?

The InChIKey is AMESJSAJPDXIED-VMZNWUEUSA-N. The full InChI is InChI=1S/C25H22ClF3N6O2S.CO2/c1-2-7-34-24(36)37-13-25(34)11-18-19(17-5-8-35(32-17)23(28)29)20(15-4-3-14(27)10-16(15)26)31-21(33(18)12-25)22-30-6-9-38-22;2-1-3/h3-6,8-10,20,23H,2,7,11-13H2,1H3;/t20-,25-;/m0./s1.

What are the key properties of carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one?

carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one has a molecular weight of 607.01 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one is sourced from PubChem (CID 157159440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).