1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C18H16F3N5O4 — CID 155863231

IUPAC1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC2C1CC(=O)N2c1cncnc1
InChIInChI=1S/C16H15N5O2.C2HF3O2/c22-15-7-14-13(21(15)12-8-18-10-19-9-12)3-6-20(14)16(23)11-1-4-17-5-2-11;3-2(4,5)1(6)7/h1-2,4-5,8-10,13-14H,3,6-7H2;(H,6,7)
InChIKeyXTOUPKGPYXTSTB-UHFFFAOYSA-N
MW423.35 g/mol
LogP1.52
Rot. Bonds2

About 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155863231) has the molecular formula C18H16F3N5O4 and a molecular weight of 423.35 g/mol. Its IUPAC name is 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155863231
Molecular FormulaC18H16F3N5O4
Molecular Weight423.35 g/mol
Exact Mass423.12
IUPAC Name1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC2C1CC(=O)N2c1cncnc1
InChIInChI=1S/C16H15N5O2.C2HF3O2/c22-15-7-14-13(21(15)12-8-18-10-19-9-12)3-6-20(14)16(23)11-1-4-17-5-2-11;3-2(4,5)1(6)7/h1-2,4-5,8-10,13-14H,3,6-7H2;(H,6,7)
InChIKeyXTOUPKGPYXTSTB-UHFFFAOYSA-N
XLogP1.52
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-pyrimidin-5-yl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078174
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862365
(3aS,6aR)-4-pyridin-3-yl-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155835461
(3aS,6aR)-1-(furan-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021618
(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97403914
(3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379366
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863139
(3aS,6aR)-1-(5-methylpyridine-3-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386378
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378491
(3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378454
(3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155865335
(3aR,6aS)-N,N-dimethyl-5-oxo-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide
CID 125219710

Frequently Asked Questions

What is the IUPAC name of 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155863231) is 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC2C1CC(=O)N2c1cncnc1.
What is the InChIKey of 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is XTOUPKGPYXTSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2.C2HF3O2/c22-15-7-14-13(21(15)12-8-18-10-19-9-12)3-6-20(14)16(23)11-1-4-17-5-2-11;3-2(4,5)1(6)7/h1-2,4-5,8-10,13-14H,3,6-7H2;(H,6,7).
What are the key properties of 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 423.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).