(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H22F3N3O2 — CID 72848757

IUPAC(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(CC3CCC3)C[C@@H]1CN(c1cc(C(F)(F)F)ccn1)C2
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)13-4-5-22-15(6-13)24-9-14-8-23(7-12-2-1-3-12)10-17(14,11-24)16(25)26/h4-6,12,14H,1-3,7-11H2,(H,25,26)/t14-,17-/m1/s1
InChIKeyBBFWVGTVQBVGTB-RHSMWYFYSA-N
MW369.39 g/mol
LogP2.72
Rot. Bonds4

About (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72848757) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72848757
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(CC3CCC3)C[C@@H]1CN(c1cc(C(F)(F)F)ccn1)C2
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)13-4-5-22-15(6-13)24-9-14-8-23(7-12-2-1-3-12)10-17(14,11-24)16(25)26/h4-6,12,14H,1-3,7-11H2,(H,25,26)/t14-,17-/m1/s1
InChIKeyBBFWVGTVQBVGTB-RHSMWYFYSA-N
XLogP2.72
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72848757) is (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CN(CC3CCC3)C[C@@H]1CN(c1cc(C(F)(F)F)ccn1)C2.
What is the InChIKey of (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BBFWVGTVQBVGTB-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c19-18(20,21)13-4-5-22-15(6-13)24-9-14-8-23(7-12-2-1-3-12)10-17(14,11-24)16(25)26/h4-6,12,14H,1-3,7-11H2,(H,25,26)/t14-,17-/m1/s1.
What are the key properties of (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 369.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72848757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).