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

C17H16F3N5O — CID 67964968

IUPAC5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile
SMILESN#Cc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H16F3N5O/c18-11-3-13(20)12(19)2-9(11)17-14(22)1-8(7-26-17)25-5-10-15(4-21)23-24-16(10)6-25/h2-3,8,14,17H,1,5-7,22H2,(H,23,24)/t8-,14+,17-/m1/s1
InChIKeyBQUCOLCEMNALHG-SVAVSCMSSA-N
MW363.34 g/mol
LogP1.87
Rot. Bonds2

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

5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile (PubChem CID 67964968) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile
PubChem CID67964968
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile
SMILESN#Cc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H16F3N5O/c18-11-3-13(20)12(19)2-9(11)17-14(22)1-8(7-26-17)25-5-10-15(4-21)23-24-16(10)6-25/h2-3,8,14,17H,1,5-7,22H2,(H,23,24)/t8-,14+,17-/m1/s1
InChIKeyBQUCOLCEMNALHG-SVAVSCMSSA-N
XLogP1.87
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile with MolForge

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Related Compounds

(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,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
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanesulfonamide
CID 127035741
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide
CID 127035742
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 127035752
US10155775, Example 2
CID 122493940

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile?
The IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile (CID 67964968) is 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile?
The canonical SMILES for 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile is N#Cc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2.
What is the InChIKey of 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile?
The InChIKey is BQUCOLCEMNALHG-SVAVSCMSSA-N. The full InChI is InChI=1S/C17H16F3N5O/c18-11-3-13(20)12(19)2-9(11)17-14(22)1-8(7-26-17)25-5-10-15(4-21)23-24-16(10)6-25/h2-3,8,14,17H,1,5-7,22H2,(H,23,24)/t8-,14+,17-/m1/s1.
What are the key properties of 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile?
5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile has a molecular weight of 363.34 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile is sourced from PubChem (CID 67964968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).