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

C19H19F3N4O2 — CID 122181987

IUPAC2-[(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
SMILESCc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cnccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C19H19F3N4O2/c1-10-4-16(17(27)28)25-18(24-10)26-8-12-5-11(6-13(12)9-26)14-7-23-3-2-15(14)19(20,21)22/h2-4,7,11-13H,5-6,8-9H2,1H3,(H,27,28)/t11?,12-,13+
InChIKeyVXWJDTPOXAMLEU-YHWZYXNKSA-N
MW392.38 g/mol
LogP3.53
Rot. Bonds3

About 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

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 (PubChem CID 122181987) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122181987
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name2-[(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
SMILESCc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cnccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C19H19F3N4O2/c1-10-4-16(17(27)28)25-18(24-10)26-8-12-5-11(6-13(12)9-26)14-7-23-3-2-15(14)19(20,21)22/h2-4,7,11-13H,5-6,8-9H2,1H3,(H,27,28)/t11?,12-,13+
InChIKeyVXWJDTPOXAMLEU-YHWZYXNKSA-N
XLogP3.53
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cnccc4C(F)(F)F)C[C@H]3C2)n1.
What is the InChIKey of 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?
The InChIKey is VXWJDTPOXAMLEU-YHWZYXNKSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-10-4-16(17(27)28)25-18(24-10)26-8-12-5-11(6-13(12)9-26)14-7-23-3-2-15(14)19(20,21)22/h2-4,7,11-13H,5-6,8-9H2,1H3,(H,27,28)/t11?,12-,13+.
What are the key properties of 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?
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 has a molecular weight of 392.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122181987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).