carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol

C22H17ClF3N5O3S — CID 157302208

About carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol

carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (PubChem CID 157302208) has the molecular formula C22H17ClF3N5O3S and a molecular weight of 523.92 g/mol. Its IUPAC name is carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.

Molecular Properties

• Compound Name: carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
• PubChem CID: 157302208
• Molecular Formula: C22H17ClF3N5O3S
• Molecular Weight: 523.92 g/mol
• Exact Mass: 523.07
• IUPAC Name: carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
• SMILES: C[C@]1(O)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.O=C=O
• InChI: InChI=1S/C21H17ClF3N5OS.CO2/c1-21(31)9-15-16(14-4-6-30(28-14)20(24)25)17(12-3-2-11(23)8-13(12)22)27-18(29(15)10-21)19-26-5-7-32-19;2-1-3/h2-8,17,20,31H,9-10H2,1H3;/t17-,21-;/m0./s1
• InChIKey: BCANUQSEQIBKDY-PVMVIUQGSA-N
• XLogP: 4.31
• TPSA: 100.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.92
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (CID 157302208) is carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.

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

The canonical SMILES for carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol is C[C@]1(O)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.O=C=O.

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

The InChIKey is BCANUQSEQIBKDY-PVMVIUQGSA-N. The full InChI is InChI=1S/C21H17ClF3N5OS.CO2/c1-21(31)9-15-16(14-4-6-30(28-14)20(24)25)17(12-3-2-11(23)8-13(12)22)27-18(29(15)10-21)19-26-5-7-32-19;2-1-3/h2-8,17,20,31H,9-10H2,1H3;/t17-,21-;/m0./s1.

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

carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol has a molecular weight of 523.92 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol is sourced from PubChem (CID 157302208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).