2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid

C19H19ClFN3O2 — CID 122181985

IUPAC2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cc(F)ccc4Cl)C[C@H]3C2)n1
InChIInChI=1S/C19H19ClFN3O2/c1-10-4-17(18(25)26)23-19(22-10)24-8-12-5-11(6-13(12)9-24)15-7-14(21)2-3-16(15)20/h2-4,7,11-13H,5-6,8-9H2,1H3,(H,25,26)/t11?,12-,13+
InChIKeyWRGLRALEWKZODN-YHWZYXNKSA-N
MW375.83 g/mol
LogP3.91
Rot. Bonds3

About 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 122181985) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID122181985
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cc(F)ccc4Cl)C[C@H]3C2)n1
InChIInChI=1S/C19H19ClFN3O2/c1-10-4-17(18(25)26)23-19(22-10)24-8-12-5-11(6-13(12)9-24)15-7-14(21)2-3-16(15)20/h2-4,7,11-13H,5-6,8-9H2,1H3,(H,25,26)/t11?,12-,13+
InChIKeyWRGLRALEWKZODN-YHWZYXNKSA-N
XLogP3.91
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid with MolForge

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Related Compounds

2-((3aR,6aS)-5-(2-Trifluoromethylphenyl)octahydropyrrolo[3,4-c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid
CID 86297622
6-methyl-2-((3aR,5r,6aS)-5-(2-(trifluoromethyl)phenyl)hexahydrocyclopenta(c)pyrrol-2(1H)-yl)pyrimidine-4-carboxylic acid
CID 86304601
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 86304602
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-5,6-dimethylpyrimidine-4-carboxylic acid
CID 117614489
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-5-methylpyrimidine-4-carboxylic acid
CID 118674749
2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carboxylic acid
CID 118674756
2-[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 118674777
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid
CID 118674788
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 118674806
2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181984
2-[(3aR,6aS)-5-(2-chloro-3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181986
2-[(3aR,6aS)-5-[4-(trifluoromethyl)-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181987

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid (CID 122181985) is 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cc(F)ccc4Cl)C[C@H]3C2)n1.
What is the InChIKey of 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is WRGLRALEWKZODN-YHWZYXNKSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c1-10-4-17(18(25)26)23-19(22-10)24-8-12-5-11(6-13(12)9-24)15-7-14(21)2-3-16(15)20/h2-4,7,11-13H,5-6,8-9H2,1H3,(H,25,26)/t11?,12-,13+.
What are the key properties of 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 375.83 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 122181985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).