2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H25FN6O4S — CID 71279507

IUPAC2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12
InChIInChI=1S/C22H25FN6O4S/c1-22(2,12-30)27-21(31)15-10-24-20-19(15)26-16(11-25-20)18-14-6-5-13(23)9-17(14)29(28-18)7-4-8-34(3,32)33/h5-6,9-11,30H,4,7-8,12H2,1-3H3,(H,24,25)(H,27,31)
InChIKeyXCYCRDIMKXBEOA-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.05
Rot. Bonds8

About 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279507) has the molecular formula C22H25FN6O4S and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279507
Molecular FormulaC22H25FN6O4S
Molecular Weight488.55 g/mol
Exact Mass488.16
IUPAC Name2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12
InChIInChI=1S/C22H25FN6O4S/c1-22(2,12-30)27-21(31)15-10-24-20-19(15)26-16(11-25-20)18-14-6-5-13(23)9-17(14)29(28-18)7-4-8-34(3,32)33/h5-6,9-11,30H,4,7-8,12H2,1-3H3,(H,24,25)(H,27,31)
InChIKeyXCYCRDIMKXBEOA-UHFFFAOYSA-N
XLogP2.05
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279507) is 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12.
What is the InChIKey of 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is XCYCRDIMKXBEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4S/c1-22(2,12-30)27-21(31)15-10-24-20-19(15)26-16(11-25-20)18-14-6-5-13(23)9-17(14)29(28-18)7-4-8-34(3,32)33/h5-6,9-11,30H,4,7-8,12H2,1-3H3,(H,24,25)(H,27,31).
What are the key properties of 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-(3-methylsulfonylpropyl)indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).