(3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C17H19F3N4 — CID 54672745

IUPAC(3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1ccn([C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)n1
InChIInChI=1S/C17H19F3N4/c1-11-7-8-24(22-11)14-6-5-12-9-23(10-13(12)14)16-4-2-3-15(21-16)17(18,19)20/h2-4,7-8,12-14H,5-6,9-10H2,1H3/t12-,13+,14+/m1/s1
InChIKeyCLKCLAZENXCXIH-RDBSUJKOSA-N
MW336.36 g/mol
LogP3.69
Rot. Bonds2

About (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 54672745) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID54672745
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name(3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1ccn([C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)n1
InChIInChI=1S/C17H19F3N4/c1-11-7-8-24(22-11)14-6-5-12-9-23(10-13(12)14)16-4-2-3-15(21-16)17(18,19)20/h2-4,7-8,12-14H,5-6,9-10H2,1H3/t12-,13+,14+/m1/s1
InChIKeyCLKCLAZENXCXIH-RDBSUJKOSA-N
XLogP3.69
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 54672745) is (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cc1ccn([C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)n1.
What is the InChIKey of (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is CLKCLAZENXCXIH-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H19F3N4/c1-11-7-8-24(22-11)14-6-5-12-9-23(10-13(12)14)16-4-2-3-15(21-16)17(18,19)20/h2-4,7-8,12-14H,5-6,9-10H2,1H3/t12-,13+,14+/m1/s1.
What are the key properties of (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 336.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 54672745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).