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-(4-ethylpiperidin-1-yl)ethanesulfonamide

C29H33ClF3N7O2S2 — CID 155648042

About 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-(4-ethylpiperidin-1-yl)ethanesulfonamide

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-(4-ethylpiperidin-1-yl)ethanesulfonamide (PubChem CID 155648042) has the molecular formula C29H33ClF3N7O2S2 and a molecular weight of 668.21 g/mol. Its IUPAC name is 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-(4-ethylpiperidin-1-yl)ethanesulfonamide.

Molecular Properties

• Compound Name: 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-(4-ethylpiperidin-1-yl)ethanesulfonamide
• PubChem CID: 155648042
• Molecular Formula: C29H33ClF3N7O2S2
• Molecular Weight: 668.21 g/mol
• Exact Mass: 667.18
• IUPAC Name: 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-(4-ethylpiperidin-1-yl)ethanesulfonamide
• SMILES: CCC1CCN(CCS(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)CC1
• InChI: InChI=1S/C29H33ClF3N7O2S2/c1-2-18-5-9-38(10-6-18)12-14-44(41,42)37-20-16-24-25(23-7-11-40(36-23)29(32)33)26(21-4-3-19(31)15-22(21)30)35-27(39(24)17-20)28-34-8-13-43-28/h3-4,7-8,11,13,15,18,20,26,29,37H,2,5-6,9-10,12,14,16-17H2,1H3/t20-,26-/m0/s1
• InChIKey: DGUFKCRJGPVLGR-FNZWTVRRSA-N
• XLogP: 5.56
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.21
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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-(4-ethylpiperidin-1-yl)ethanesulfonamide?

The IUPAC name of 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-(4-ethylpiperidin-1-yl)ethanesulfonamide (CID 155648042) is 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-(4-ethylpiperidin-1-yl)ethanesulfonamide.

What is the SMILES notation for 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-(4-ethylpiperidin-1-yl)ethanesulfonamide?

The canonical SMILES for 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-(4-ethylpiperidin-1-yl)ethanesulfonamide is CCC1CCN(CCS(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)CC1.

What is the InChIKey of 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-(4-ethylpiperidin-1-yl)ethanesulfonamide?

The InChIKey is DGUFKCRJGPVLGR-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H33ClF3N7O2S2/c1-2-18-5-9-38(10-6-18)12-14-44(41,42)37-20-16-24-25(23-7-11-40(36-23)29(32)33)26(21-4-3-19(31)15-22(21)30)35-27(39(24)17-20)28-34-8-13-43-28/h3-4,7-8,11,13,15,18,20,26,29,37H,2,5-6,9-10,12,14,16-17H2,1H3/t20-,26-/m0/s1.

What are the key properties of 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-(4-ethylpiperidin-1-yl)ethanesulfonamide?

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-(4-ethylpiperidin-1-yl)ethanesulfonamide has a molecular weight of 668.21 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(4-ethylpiperidin-1-yl)ethanesulfonamide is sourced from PubChem (CID 155648042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).