N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide

C21H23FN4O5S — CID 146228249

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCc1cnc2c(n1)C(=O)NC2=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H23FN4O5S/c1-12(14-6-7-16(22)17(9-14)31-11-13-4-5-13)26-32(29,30)8-2-3-15-10-23-18-19(24-15)21(28)25-20(18)27/h6-7,9-10,12-13,26H,2-5,8,11H2,1H3,(H,25,27,28)/t12-/m1/s1
InChIKeyYBBFIOIHFIFJOI-GFCCVEGCSA-N
MW462.50 g/mol
LogP1.90
Rot. Bonds10

About N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide (PubChem CID 146228249) has the molecular formula C21H23FN4O5S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide
PubChem CID146228249
Molecular FormulaC21H23FN4O5S
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCc1cnc2c(n1)C(=O)NC2=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H23FN4O5S/c1-12(14-6-7-16(22)17(9-14)31-11-13-4-5-13)26-32(29,30)8-2-3-15-10-23-18-19(24-15)21(28)25-20(18)27/h6-7,9-10,12-13,26H,2-5,8,11H2,1H3,(H,25,27,28)/t12-/m1/s1
InChIKeyYBBFIOIHFIFJOI-GFCCVEGCSA-N
XLogP1.90
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide (CID 146228249) is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCc1cnc2c(n1)C(=O)NC2=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide?
The InChIKey is YBBFIOIHFIFJOI-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23FN4O5S/c1-12(14-6-7-16(22)17(9-14)31-11-13-4-5-13)26-32(29,30)8-2-3-15-10-23-18-19(24-15)21(28)25-20(18)27/h6-7,9-10,12-13,26H,2-5,8,11H2,1H3,(H,25,27,28)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide has a molecular weight of 462.50 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide is sourced from PubChem (CID 146228249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).