(2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine

C19H21F5N4OS — CID 144979115

IUPAC(2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
SMILESCSn1nc(C)c2c1CN(C1CC(N)[C@@H](c3cc(F)ccc3F)OC1C(F)(F)F)C2
InChIInChI=1S/C19H21F5N4OS/c1-9-12-7-27(8-16(12)28(26-9)30-2)15-6-14(25)17(29-18(15)19(22,23)24)11-5-10(20)3-4-13(11)21/h3-5,14-15,17-18H,6-8,25H2,1-2H3/t14?,15?,17-,18?/m1/s1
InChIKeyHMGPQUJRWIDCBS-SZBXFDNESA-N
MW448.46 g/mol
LogP3.70
Rot. Bonds3

About (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine

(2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine (PubChem CID 144979115) has the molecular formula C19H21F5N4OS and a molecular weight of 448.46 g/mol. Its IUPAC name is (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine.

Molecular Properties

Compound Name(2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
PubChem CID144979115
Molecular FormulaC19H21F5N4OS
Molecular Weight448.46 g/mol
Exact Mass448.14
IUPAC Name(2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
SMILESCSn1nc(C)c2c1CN(C1CC(N)[C@@H](c3cc(F)ccc3F)OC1C(F)(F)F)C2
InChIInChI=1S/C19H21F5N4OS/c1-9-12-7-27(8-16(12)28(26-9)30-2)15-6-14(25)17(29-18(15)19(22,23)24)11-5-10(20)3-4-13(11)21/h3-5,14-15,17-18H,6-8,25H2,1-2H3/t14?,15?,17-,18?/m1/s1
InChIKeyHMGPQUJRWIDCBS-SZBXFDNESA-N
XLogP3.70
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
The IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine (CID 144979115) is (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine.
What is the SMILES notation for (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
The canonical SMILES for (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine is CSn1nc(C)c2c1CN(C1CC(N)[C@@H](c3cc(F)ccc3F)OC1C(F)(F)F)C2.
What is the InChIKey of (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
The InChIKey is HMGPQUJRWIDCBS-SZBXFDNESA-N. The full InChI is InChI=1S/C19H21F5N4OS/c1-9-12-7-27(8-16(12)28(26-9)30-2)15-6-14(25)17(29-18(15)19(22,23)24)11-5-10(20)3-4-13(11)21/h3-5,14-15,17-18H,6-8,25H2,1-2H3/t14?,15?,17-,18?/m1/s1.
What are the key properties of (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
(2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine has a molecular weight of 448.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 144979115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).