5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile

C23H21F2N9O — CID 76900049

IUPAC5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESC[C@@H](N1CCn2nc(-c3ccc(C#N)nc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N9O/c1-15(23(35,12-33-14-27-13-29-33)19-5-3-17(24)8-20(19)25)32-6-7-34-21(11-32)30-22(31-34)16-2-4-18(9-26)28-10-16/h2-5,8,10,13-15,35H,6-7,11-12H2,1H3/t15-,23-/m1/s1
InChIKeyAKUXPYNOBIUMJD-IQMFZBJNSA-N
MW477.48 g/mol
LogP1.87
Rot. Bonds6

About 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile

5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile (PubChem CID 76900049) has the molecular formula C23H21F2N9O and a molecular weight of 477.48 g/mol. Its IUPAC name is 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile
PubChem CID76900049
Molecular FormulaC23H21F2N9O
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESC[C@@H](N1CCn2nc(-c3ccc(C#N)nc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N9O/c1-15(23(35,12-33-14-27-13-29-33)19-5-3-17(24)8-20(19)25)32-6-7-34-21(11-32)30-22(31-34)16-2-4-18(9-26)28-10-16/h2-5,8,10,13-15,35H,6-7,11-12H2,1H3/t15-,23-/m1/s1
InChIKeyAKUXPYNOBIUMJD-IQMFZBJNSA-N
XLogP1.87
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile (CID 76900049) is 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile is C[C@@H](N1CCn2nc(-c3ccc(C#N)nc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile?
The InChIKey is AKUXPYNOBIUMJD-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H21F2N9O/c1-15(23(35,12-33-14-27-13-29-33)19-5-3-17(24)8-20(19)25)32-6-7-34-21(11-32)30-22(31-34)16-2-4-18(9-26)28-10-16/h2-5,8,10,13-15,35H,6-7,11-12H2,1H3/t15-,23-/m1/s1.
What are the key properties of 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile?
5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile has a molecular weight of 477.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 76900049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).