(3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C16H21F2N5O2S2 — CID 169128400

IUPAC(3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCn1ccnc1SC1C[C@@H]2CN(S(=O)(=O)c3cnn(C)c3C(F)F)C[C@H]2C1
InChIInChI=1S/C16H21F2N5O2S2/c1-21-4-3-19-16(21)26-12-5-10-8-23(9-11(10)6-12)27(24,25)13-7-20-22(2)14(13)15(17)18/h3-4,7,10-12,15H,5-6,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyRUYOUJUBKVXNQV-GHMZBOCLSA-N
MW417.51 g/mol
LogP2.28
Rot. Bonds5

About (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 169128400) has the molecular formula C16H21F2N5O2S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID169128400
Molecular FormulaC16H21F2N5O2S2
Molecular Weight417.51 g/mol
Exact Mass417.11
IUPAC Name(3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCn1ccnc1SC1C[C@@H]2CN(S(=O)(=O)c3cnn(C)c3C(F)F)C[C@H]2C1
InChIInChI=1S/C16H21F2N5O2S2/c1-21-4-3-19-16(21)26-12-5-10-8-23(9-11(10)6-12)27(24,25)13-7-20-22(2)14(13)15(17)18/h3-4,7,10-12,15H,5-6,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyRUYOUJUBKVXNQV-GHMZBOCLSA-N
XLogP2.28
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 169128400) is (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cn1ccnc1SC1C[C@@H]2CN(S(=O)(=O)c3cnn(C)c3C(F)F)C[C@H]2C1.
What is the InChIKey of (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is RUYOUJUBKVXNQV-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H21F2N5O2S2/c1-21-4-3-19-16(21)26-12-5-10-8-23(9-11(10)6-12)27(24,25)13-7-20-22(2)14(13)15(17)18/h3-4,7,10-12,15H,5-6,8-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 417.51 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 169128400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).