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

C22H18F2N6O2S — CID 122189812

IUPAC5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one
SMILESC[C@@H](N1Cc2sc(-c3cncnc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H18F2N6O2S/c1-13(22(32,9-29-12-27-11-28-29)17-3-2-15(23)4-18(17)24)30-8-20-16(21(30)31)5-19(33-20)14-6-25-10-26-7-14/h2-7,10-13,32H,8-9H2,1H3/t13-,22-/m1/s1
InChIKeySGPNUFWBLVTYFR-MCMMXHMISA-N
MW468.49 g/mol
LogP3.01
Rot. Bonds6

About 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyrimidin-5-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-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one (PubChem CID 122189812) has the molecular formula C22H18F2N6O2S and a molecular weight of 468.49 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-pyrimidin-5-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-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one
PubChem CID122189812
Molecular FormulaC22H18F2N6O2S
Molecular Weight468.49 g/mol
Exact Mass468.12
IUPAC Name5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one
SMILESC[C@@H](N1Cc2sc(-c3cncnc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H18F2N6O2S/c1-13(22(32,9-29-12-27-11-28-29)17-3-2-15(23)4-18(17)24)30-8-20-16(21(30)31)5-19(33-20)14-6-25-10-26-7-14/h2-7,10-13,32H,8-9H2,1H3/t13-,22-/m1/s1
InChIKeySGPNUFWBLVTYFR-MCMMXHMISA-N
XLogP3.01
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-pyrimidin-5-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-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one (CID 122189812) is 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one is C[C@@H](N1Cc2sc(-c3cncnc3)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-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one?
The InChIKey is SGPNUFWBLVTYFR-MCMMXHMISA-N. The full InChI is InChI=1S/C22H18F2N6O2S/c1-13(22(32,9-29-12-27-11-28-29)17-3-2-15(23)4-18(17)24)30-8-20-16(21(30)31)5-19(33-20)14-6-25-10-26-7-14/h2-7,10-13,32H,8-9H2,1H3/t13-,22-/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-pyrimidin-5-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-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one has a molecular weight of 468.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 122189812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).