3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide

C33H45F2N7O4S — CID 140518496

About 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide

3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide (PubChem CID 140518496) has the molecular formula C33H45F2N7O4S and a molecular weight of 673.83 g/mol. Its IUPAC name is 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
• PubChem CID: 140518496
• Molecular Formula: C33H45F2N7O4S
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.32
• IUPAC Name: 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
• SMILES: Cc1nc(N2CCC(NS(C)(=O)=O)CC2)nc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3ccccc3)CC2C1
• InChI: InChI=1S/C33H45F2N7O4S/c1-21-29(22(2)37-32(36-21)41-13-9-27(10-14-41)39-47(3,45)46)31(44)42-19-25-17-40(18-26(25)20-42)12-11-28(23-7-5-4-6-8-23)38-30(43)24-15-33(34,35)16-24/h4-8,24-28,39H,9-20H2,1-3H3,(H,38,43)/t25?,26?,28-/m0/s1
• InChIKey: FLCCASDBRSVEDJ-ZRZZZMTFSA-N
• XLogP: 2.91
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The IUPAC name of 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide (CID 140518496) is 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The canonical SMILES for 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide is Cc1nc(N2CCC(NS(C)(=O)=O)CC2)nc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3ccccc3)CC2C1.

What is the InChIKey of 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The InChIKey is FLCCASDBRSVEDJ-ZRZZZMTFSA-N. The full InChI is InChI=1S/C33H45F2N7O4S/c1-21-29(22(2)37-32(36-21)41-13-9-27(10-14-41)39-47(3,45)46)31(44)42-19-25-17-40(18-26(25)20-42)12-11-28(23-7-5-4-6-8-23)38-30(43)24-15-33(34,35)16-24/h4-8,24-28,39H,9-20H2,1-3H3,(H,38,43)/t25?,26?,28-/m0/s1.

What are the key properties of 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide has a molecular weight of 673.83 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-N-[(1S)-3-[5-[2-[4-(methanesulfonamido)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 140518496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).