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

C30H40F2N6O3 — CID 24742883

About 3,3-difluoro-N-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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 24742883) has the molecular formula C30H40F2N6O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 3,3-difluoro-N-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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: 24742883
• Molecular Formula: C30H40F2N6O3
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.31
• IUPAC Name: 3,3-difluoro-N-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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(NC[C@H](C)O)nc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CC(F)(F)C3)c3ccccc3)CC2C1
• InChI: InChI=1S/C30H40F2N6O3/c1-18(39)13-33-29-34-19(2)26(20(3)35-29)28(41)38-16-23-14-37(15-24(23)17-38)10-9-25(21-7-5-4-6-8-21)36-27(40)22-11-30(31,32)12-22/h4-8,18,22-25,39H,9-17H2,1-3H3,(H,36,40)(H,33,34,35)/t18-,23?,24?,25?/m0/s1
• InChIKey: VZKBHSLBDURJJF-NGWBLPCESA-N
• XLogP: 3.18
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide (CID 24742883) is 3,3-difluoro-N-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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(NC[C@H](C)O)nc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CC(F)(F)C3)c3ccccc3)CC2C1.

What is the InChIKey of 3,3-difluoro-N-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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 VZKBHSLBDURJJF-NGWBLPCESA-N. The full InChI is InChI=1S/C30H40F2N6O3/c1-18(39)13-33-29-34-19(2)26(20(3)35-29)28(41)38-16-23-14-37(15-24(23)17-38)10-9-25(21-7-5-4-6-8-21)36-27(40)22-11-30(31,32)12-22/h4-8,18,22-25,39H,9-17H2,1-3H3,(H,36,40)(H,33,34,35)/t18-,23?,24?,25?/m0/s1.

What are the key properties of 3,3-difluoro-N-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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 570.69 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-N-[3-[5-[2-[[(2S)-2-hydroxypropyl]amino]-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 24742883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).