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

C19H19ClFN3O2 — CID 122181986

IUPAC2-[(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
SMILESCc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cccc(F)c4Cl)C[C@H]3C2)n1
InChIInChI=1S/C19H19ClFN3O2/c1-10-5-16(18(25)26)23-19(22-10)24-8-12-6-11(7-13(12)9-24)14-3-2-4-15(21)17(14)20/h2-5,11-13H,6-9H2,1H3,(H,25,26)/t11?,12-,13+
InChIKeyNUBJMMUEIPEUQT-YHWZYXNKSA-N
MW375.83 g/mol
LogP3.91
Rot. Bonds3

About 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

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 (PubChem CID 122181986) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122181986
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name2-[(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
SMILESCc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cccc(F)c4Cl)C[C@H]3C2)n1
InChIInChI=1S/C19H19ClFN3O2/c1-10-5-16(18(25)26)23-19(22-10)24-8-12-6-11(7-13(12)9-24)14-3-2-4-15(21)17(14)20/h2-5,11-13H,6-9H2,1H3,(H,25,26)/t11?,12-,13+
InChIKeyNUBJMMUEIPEUQT-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-3-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cccc(F)c4Cl)C[C@H]3C2)n1.
What is the InChIKey of 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?
The InChIKey is NUBJMMUEIPEUQT-YHWZYXNKSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c1-10-5-16(18(25)26)23-19(22-10)24-8-12-6-11(7-13(12)9-24)14-3-2-4-15(21)17(14)20/h2-5,11-13H,6-9H2,1H3,(H,25,26)/t11?,12-,13+.
What are the key properties of 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?
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 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-3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 122181986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).