5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one

C23H19F2N5O2S — CID 122189810

IUPAC5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one
SMILESC[C@@H](N1Cc2sc(-c3ccncc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O2S/c1-14(23(32,11-29-13-27-12-28-29)18-3-2-16(24)8-19(18)25)30-10-21-17(22(30)31)9-20(33-21)15-4-6-26-7-5-15/h2-9,12-14,32H,10-11H2,1H3/t14-,23-/m1/s1
InChIKeyYGJYJBHUTSJYHW-QKFKETGDSA-N
MW467.50 g/mol
LogP3.61
Rot. Bonds6

About 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one

5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one (PubChem CID 122189810) has the molecular formula C23H19F2N5O2S and a molecular weight of 467.50 g/mol. Its IUPAC name is 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one
PubChem CID122189810
Molecular FormulaC23H19F2N5O2S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one
SMILESC[C@@H](N1Cc2sc(-c3ccncc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O2S/c1-14(23(32,11-29-13-27-12-28-29)18-3-2-16(24)8-19(18)25)30-10-21-17(22(30)31)9-20(33-21)15-4-6-26-7-5-15/h2-9,12-14,32H,10-11H2,1H3/t14-,23-/m1/s1
InChIKeyYGJYJBHUTSJYHW-QKFKETGDSA-N
XLogP3.61
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one?
The IUPAC name of 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one (CID 122189810) is 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one is C[C@@H](N1Cc2sc(-c3ccncc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one?
The InChIKey is YGJYJBHUTSJYHW-QKFKETGDSA-N. The full InChI is InChI=1S/C23H19F2N5O2S/c1-14(23(32,11-29-13-27-12-28-29)18-3-2-16(24)8-19(18)25)30-10-21-17(22(30)31)9-20(33-21)15-4-6-26-7-5-15/h2-9,12-14,32H,10-11H2,1H3/t14-,23-/m1/s1.
What are the key properties of 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one?
5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one has a molecular weight of 467.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 122189810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).