(1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C21H25F3N4O3S — CID 86268147

IUPAC(1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCn1nc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2c1CN(S(C)(=O)=O)C2
InChIInChI=1S/C21H25F3N4O3S/c1-3-28-18-13-27(32(2,30)31)12-16(18)19(25-28)20(29)26-10-8-14(9-11-26)15-6-4-5-7-17(15)21(22,23)24/h4-7,14H,3,8-13H2,1-2H3
InChIKeyYTYFWKWRIMZYCN-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.22
Rot. Bonds4

About (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 86268147) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID86268147
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name(1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCn1nc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2c1CN(S(C)(=O)=O)C2
InChIInChI=1S/C21H25F3N4O3S/c1-3-28-18-13-27(32(2,30)31)12-16(18)19(25-28)20(29)26-10-8-14(9-11-26)15-6-4-5-7-17(15)21(22,23)24/h4-7,14H,3,8-13H2,1-2H3
InChIKeyYTYFWKWRIMZYCN-UHFFFAOYSA-N
XLogP3.22
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 86268147) is (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CCn1nc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2c1CN(S(C)(=O)=O)C2.
What is the InChIKey of (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is YTYFWKWRIMZYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c1-3-28-18-13-27(32(2,30)31)12-16(18)19(25-28)20(29)26-10-8-14(9-11-26)15-6-4-5-7-17(15)21(22,23)24/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 470.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 86268147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).