5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile

C17H17F2N5O — CID 123229251

IUPAC5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile
SMILESN#Cc1n[nH]c2c1CN(C1COC(c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C17H17F2N5O/c18-9-1-2-13(19)11(3-9)17-14(21)4-10(8-25-17)24-6-12-15(5-20)22-23-16(12)7-24/h1-3,10,14,17H,4,6-8,21H2,(H,22,23)
InChIKeyUDOZPYJNOJSARC-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.73
Rot. Bonds2

About 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile

5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile (PubChem CID 123229251) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile
PubChem CID123229251
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile
SMILESN#Cc1n[nH]c2c1CN(C1COC(c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C17H17F2N5O/c18-9-1-2-13(19)11(3-9)17-14(21)4-10(8-25-17)24-6-12-15(5-20)22-23-16(12)7-24/h1-3,10,14,17H,4,6-8,21H2,(H,22,23)
InChIKeyUDOZPYJNOJSARC-UHFFFAOYSA-N
XLogP1.73
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Omarigliptin
CID 46209133
(2R,3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 73346174
Desmethylsulfonyl-Omarigliptin
CID 24769723
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 68845950
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-methyloxan-3-amine
CID 73051661
(2R,3R,4R,5S)-2-(2,5-difluorophenyl)-4-fluoro-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 141736944
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
CID 144979077
(2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73346173
(2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73349220
(2R,3S,5R)-2-(2,4-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73350799
(2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73353758
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
CID 127035239

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile?
The IUPAC name of 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile (CID 123229251) is 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile?
The canonical SMILES for 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile is N#Cc1n[nH]c2c1CN(C1COC(c3cc(F)ccc3F)C(N)C1)C2.
What is the InChIKey of 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile?
The InChIKey is UDOZPYJNOJSARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O/c18-9-1-2-13(19)11(3-9)17-14(21)4-10(8-25-17)24-6-12-15(5-20)22-23-16(12)7-24/h1-3,10,14,17H,4,6-8,21H2,(H,22,23).
What are the key properties of 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile?
5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile has a molecular weight of 345.35 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile is sourced from PubChem (CID 123229251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).