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

C27H33F2N5O2 — CID 140518518

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

N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 140518518) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide
• PubChem CID: 140518518
• Molecular Formula: C27H33F2N5O2
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.26
• IUPAC Name: N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide
• SMILES: Cc1ncnc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3ccccc3)CC2C1
• InChI: InChI=1S/C27H33F2N5O2/c1-17-24(18(2)31-16-30-17)26(36)34-14-21-12-33(13-22(21)15-34)9-8-23(19-6-4-3-5-7-19)32-25(35)20-10-27(28,29)11-20/h3-7,16,20-23H,8-15H2,1-2H3,(H,32,35)/t21?,22?,23-/m0/s1
• InChIKey: NDFHMEJZWSVDOG-VNXZQDSDSA-N
• XLogP: 3.39
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide (CID 140518518) is N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide.

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

The canonical SMILES for N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide is Cc1ncnc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3ccccc3)CC2C1.

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

The InChIKey is NDFHMEJZWSVDOG-VNXZQDSDSA-N. The full InChI is InChI=1S/C27H33F2N5O2/c1-17-24(18(2)31-16-30-17)26(36)34-14-21-12-33(13-22(21)15-34)9-8-23(19-6-4-3-5-7-19)32-25(35)20-10-27(28,29)11-20/h3-7,16,20-23H,8-15H2,1-2H3,(H,32,35)/t21?,22?,23-/m0/s1.

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

N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 140518518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).