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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide

C29H31ClF3N7O4S2 — CID 157143772

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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide

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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide (PubChem CID 157143772) has the molecular formula C29H31ClF3N7O4S2 and a molecular weight of 698.19 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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide.

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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide
• PubChem CID: 157143772
• Molecular Formula: C29H31ClF3N7O4S2
• Molecular Weight: 698.19 g/mol
• Exact Mass: 697.15
• 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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide
• SMILES: CC1CCCN(CCS(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)C1.O=C=O
• InChI: InChI=1S/C28H31ClF3N7O2S2.CO2/c1-17-3-2-8-37(15-17)10-12-43(40,41)36-19-14-23-24(22-6-9-39(35-22)28(31)32)25(20-5-4-18(30)13-21(20)29)34-26(38(23)16-19)27-33-7-11-42-27;2-1-3/h4-7,9,11,13,17,19,25,28,36H,2-3,8,10,12,14-16H2,1H3;/t17?,19-,25-;/m0./s1
• InChIKey: AKMCVLYBIAUYLQ-BTSWHZSHSA-N
• XLogP: 4.58
• TPSA: 129.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.19
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide?

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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide (CID 157143772) 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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide.

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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide?

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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide is CC1CCCN(CCS(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)C1.O=C=O.

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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide?

The InChIKey is AKMCVLYBIAUYLQ-BTSWHZSHSA-N. The full InChI is InChI=1S/C28H31ClF3N7O2S2.CO2/c1-17-3-2-8-37(15-17)10-12-43(40,41)36-19-14-23-24(22-6-9-39(35-22)28(31)32)25(20-5-4-18(30)13-21(20)29)34-26(38(23)16-19)27-33-7-11-42-27;2-1-3/h4-7,9,11,13,17,19,25,28,36H,2-3,8,10,12,14-16H2,1H3;/t17?,19-,25-;/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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide?

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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide has a molecular weight of 698.19 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide is sourced from PubChem (CID 157143772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).