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

C29H29F2N5O2 — CID 69146313

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

N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide (PubChem CID 69146313) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide
• PubChem CID: 69146313
• Molecular Formula: C29H29F2N5O2
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide
• SMILES: Cc1ncnc(C)c1C(=O)N1C=C2CN(CC[C@H](NC(=O)c3ccc(F)c(F)c3)c3ccccc3)CC2C1
• InChI: InChI=1S/C29H29F2N5O2/c1-18-27(19(2)33-17-32-18)29(38)36-15-22-13-35(14-23(22)16-36)11-10-26(20-6-4-3-5-7-20)34-28(37)21-8-9-24(30)25(31)12-21/h3-9,12,15,17,23,26H,10-11,13-14,16H2,1-2H3,(H,34,37)/t23?,26-/m0/s1
• InChIKey: METHTJRFYWRLPN-NASUQTAISA-N
• XLogP: 4.20
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.20
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)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide?

The IUPAC name of N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide (CID 69146313) is N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide.

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

The canonical SMILES for N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide is Cc1ncnc(C)c1C(=O)N1C=C2CN(CC[C@H](NC(=O)c3ccc(F)c(F)c3)c3ccccc3)CC2C1.

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

The InChIKey is METHTJRFYWRLPN-NASUQTAISA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-18-27(19(2)33-17-32-18)29(38)36-15-22-13-35(14-23(22)16-36)11-10-26(20-6-4-3-5-7-20)34-28(37)21-8-9-24(30)25(31)12-21/h3-9,12,15,17,23,26H,10-11,13-14,16H2,1-2H3,(H,34,37)/t23?,26-/m0/s1.

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

N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide has a molecular weight of 517.58 g/mol, XLogP of 4.20, 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)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide is sourced from PubChem (CID 69146313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).