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

C17H21F3N4O — CID 67149602

IUPAC(2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine
SMILESCn1ncc2c1CN(C1CO[C@H](C3CC(F)=C(F)C=C3F)C(N)C1)C2
InChIInChI=1S/C17H21F3N4O/c1-23-16-7-24(6-9(16)5-22-23)10-2-15(21)17(25-8-10)11-3-13(19)14(20)4-12(11)18/h4-5,10-11,15,17H,2-3,6-8,21H2,1H3/t10?,11?,15?,17-/m1/s1
InChIKeyGSBTVCGPHDOYHV-SLRIFWEESA-N
MW354.38 g/mol
LogP2.24
Rot. Bonds2

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

(2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine (PubChem CID 67149602) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is (2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine
PubChem CID67149602
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name(2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine
SMILESCn1ncc2c1CN(C1CO[C@H](C3CC(F)=C(F)C=C3F)C(N)C1)C2
InChIInChI=1S/C17H21F3N4O/c1-23-16-7-24(6-9(16)5-22-23)10-2-15(21)17(25-8-10)11-3-13(19)14(20)4-12(11)18/h4-5,10-11,15,17H,2-3,6-8,21H2,1H3/t10?,11?,15?,17-/m1/s1
InChIKeyGSBTVCGPHDOYHV-SLRIFWEESA-N
XLogP2.24
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine?
The IUPAC name of (2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine (CID 67149602) is (2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine.
What is the SMILES notation for (2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine?
The canonical SMILES for (2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine is Cn1ncc2c1CN(C1CO[C@H](C3CC(F)=C(F)C=C3F)C(N)C1)C2.
What is the InChIKey of (2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine?
The InChIKey is GSBTVCGPHDOYHV-SLRIFWEESA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-23-16-7-24(6-9(16)5-22-23)10-2-15(21)17(25-8-10)11-3-13(19)14(20)4-12(11)18/h4-5,10-11,15,17H,2-3,6-8,21H2,1H3/t10?,11?,15?,17-/m1/s1.
What are the key properties of (2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine?
(2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine has a molecular weight of 354.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine is sourced from PubChem (CID 67149602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).