5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide

C27H23F2N5O2S — CID 44610029

IUPAC5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ncc(Oc3nccs3)nc2n1Cc1ccccc1
InChIInChI=1S/C27H23F2N5O2S/c1-16(2)24-22(26(35)32-13-18-8-9-19(28)20(29)12-18)23-25(34(24)15-17-6-4-3-5-7-17)33-21(14-31-23)36-27-30-10-11-37-27/h3-12,14,16H,13,15H2,1-2H3,(H,32,35)
InChIKeyGBGAHFRZLMNUJO-UHFFFAOYSA-N
MW519.58 g/mol
LogP6.06
Rot. Bonds8

About 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide

5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 44610029) has the molecular formula C27H23F2N5O2S and a molecular weight of 519.58 g/mol. Its IUPAC name is 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID44610029
Molecular FormulaC27H23F2N5O2S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ncc(Oc3nccs3)nc2n1Cc1ccccc1
InChIInChI=1S/C27H23F2N5O2S/c1-16(2)24-22(26(35)32-13-18-8-9-19(28)20(29)12-18)23-25(34(24)15-17-6-4-3-5-7-17)33-21(14-31-23)36-27-30-10-11-37-27/h3-12,14,16H,13,15H2,1-2H3,(H,32,35)
InChIKeyGBGAHFRZLMNUJO-UHFFFAOYSA-N
XLogP6.06
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 44610029) is 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ncc(Oc3nccs3)nc2n1Cc1ccccc1.
What is the InChIKey of 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GBGAHFRZLMNUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2S/c1-16(2)24-22(26(35)32-13-18-8-9-19(28)20(29)12-18)23-25(34(24)15-17-6-4-3-5-7-17)33-21(14-31-23)36-27-30-10-11-37-27/h3-12,14,16H,13,15H2,1-2H3,(H,32,35).
What are the key properties of 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide?
5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-3-(1,3-thiazol-2-yloxy)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 44610029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).