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

C31H33FN4O2 — CID 69146130

IUPACN-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide
SMILESCc1ccnc(C)c1C(=O)N1C=C2CN(CC[C@H](NC(=O)Cc3ccc(F)cc3)c3ccccc3)CC2C1
InChIInChI=1S/C31H33FN4O2/c1-21-12-14-33-22(2)30(21)31(38)36-19-25-17-35(18-26(25)20-36)15-13-28(24-6-4-3-5-7-24)34-29(37)16-23-8-10-27(32)11-9-23/h3-12,14,19,26,28H,13,15-18,20H2,1-2H3,(H,34,37)/t26?,28-/m0/s1
InChIKeyCLWYIZFPKUERQD-RXBHZZDJSA-N
MW512.63 g/mol
LogP4.60
Rot. Bonds8

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

N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide (PubChem CID 69146130) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide
PubChem CID69146130
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC NameN-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide
SMILESCc1ccnc(C)c1C(=O)N1C=C2CN(CC[C@H](NC(=O)Cc3ccc(F)cc3)c3ccccc3)CC2C1
InChIInChI=1S/C31H33FN4O2/c1-21-12-14-33-22(2)30(21)31(38)36-19-25-17-35(18-26(25)20-36)15-13-28(24-6-4-3-5-7-24)34-29(37)16-23-8-10-27(32)11-9-23/h3-12,14,19,26,28H,13,15-18,20H2,1-2H3,(H,34,37)/t26?,28-/m0/s1
InChIKeyCLWYIZFPKUERQD-RXBHZZDJSA-N
XLogP4.60
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide (CID 69146130) is N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide is Cc1ccnc(C)c1C(=O)N1C=C2CN(CC[C@H](NC(=O)Cc3ccc(F)cc3)c3ccccc3)CC2C1.
What is the InChIKey of N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is CLWYIZFPKUERQD-RXBHZZDJSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-21-12-14-33-22(2)30(21)31(38)36-19-25-17-35(18-26(25)20-36)15-13-28(24-6-4-3-5-7-24)34-29(37)16-23-8-10-27(32)11-9-23/h3-12,14,19,26,28H,13,15-18,20H2,1-2H3,(H,34,37)/t26?,28-/m0/s1.
What are the key properties of N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide?
N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 512.63 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 69146130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).