(3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C21H27N5O3 — CID 133113471

IUPAC(3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)n1cc(CN2C[C@@H]3CN(C(=O)Cc4ccncc4)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C21H27N5O3/c1-15(2)26-10-17(8-23-26)9-24-11-18-12-25(14-21(18,13-24)20(28)29)19(27)7-16-3-5-22-6-4-16/h3-6,8,10,15,18H,7,9,11-14H2,1-2H3,(H,28,29)/t18-,21-/m1/s1
InChIKeyYJVOAYNUDSOPPO-WIYYLYMNSA-N
MW397.48 g/mol
LogP1.45
Rot. Bonds6

About (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133113471) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133113471
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)n1cc(CN2C[C@@H]3CN(C(=O)Cc4ccncc4)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C21H27N5O3/c1-15(2)26-10-17(8-23-26)9-24-11-18-12-25(14-21(18,13-24)20(28)29)19(27)7-16-3-5-22-6-4-16/h3-6,8,10,15,18H,7,9,11-14H2,1-2H3,(H,28,29)/t18-,21-/m1/s1
InChIKeyYJVOAYNUDSOPPO-WIYYLYMNSA-N
XLogP1.45
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893818
(3aR,8aR)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-5-(2-phenylacetyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97410031
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72881866
(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 121499061
(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72903437
(3aR,6aR)-2-[(3-chloro-5-fluorophenyl)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133132108
(3aR,6aR)-2-(oxan-4-yl)-5-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896725
(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72940483
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908102
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
formic acid;3-[5-(2-pyridin-4-ylacetyl)-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 154923859

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133113471) is (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)n1cc(CN2C[C@@H]3CN(C(=O)Cc4ccncc4)C[C@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YJVOAYNUDSOPPO-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15(2)26-10-17(8-23-26)9-24-11-18-12-25(14-21(18,13-24)20(28)29)19(27)7-16-3-5-22-6-4-16/h3-6,8,10,15,18H,7,9,11-14H2,1-2H3,(H,28,29)/t18-,21-/m1/s1.
What are the key properties of (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133113471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).