carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide

C28H22ClF3N6O4S2 — CID 162246117

About carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide

carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide (PubChem CID 162246117) has the molecular formula C28H22ClF3N6O4S2 and a molecular weight of 663.10 g/mol. Its IUPAC name is carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide
• PubChem CID: 162246117
• Molecular Formula: C28H22ClF3N6O4S2
• Molecular Weight: 663.10 g/mol
• Exact Mass: 662.08
• IUPAC Name: carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide
• SMILES: O=C=O.O=S(=O)(Cc1ccccc1)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C27H22ClF3N6O2S2.CO2/c28-20-12-17(29)6-7-19(20)24-23(21-8-10-37(34-21)27(30)31)22-13-18(14-36(22)25(33-24)26-32-9-11-40-26)35-41(38,39)15-16-4-2-1-3-5-16;2-1-3/h1-12,18,24,27,35H,13-15H2;/t18-,24-;/m0./s1
• InChIKey: ZXIVMLZHCVTGIB-GZAZCRCBSA-N
• XLogP: 5.05
• TPSA: 126.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.10
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide (CID 162246117) is carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide.

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

The canonical SMILES for carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide is O=C=O.O=S(=O)(Cc1ccccc1)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.

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

The InChIKey is ZXIVMLZHCVTGIB-GZAZCRCBSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2S2.CO2/c28-20-12-17(29)6-7-19(20)24-23(21-8-10-37(34-21)27(30)31)22-13-18(14-36(22)25(33-24)26-32-9-11-40-26)35-41(38,39)15-16-4-2-1-3-5-16;2-1-3/h1-12,18,24,27,35H,13-15H2;/t18-,24-;/m0./s1.

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

carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide has a molecular weight of 663.10 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 162246117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).